EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Verruculogen
	Molecular Formula	C27H33N3O7
	IUPAC Name*	(9R,14S,17S,23R,24S)-23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione
	SMILES	CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C
	InChI	InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1
	InChIKey	LRXYHMMJJCTUMY-GWXUGYLUSA-N
	Synonyms	verruculogen; 12771-72-1; TR 1 toxin; TR 1; CHEBI:72765; (5R,10S,10aR,14aS,15bS)-10,10a-dihydroxy-6-methoxy-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)-1,10,10a,14,14a,15b-hexahydro-12H-3,4-dioxa-5a,11a,15a-triazacycloocta[1,2,3-lm]indeno[5,6-b]fluorene-11,15(2H,13H)-dione; (9R,14S,17S,23R,24S)-23,24-dihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-enyl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.02,7.08,25.015,23.017,21]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione; 4-Methyl-4-(2-(4-nitro-N-phenylbenzamido)ethyl)morpholin-4-ium bromide; Verrculogen; Verruculogen, powder; CHEMBL551369; DTXSID30894030; TR1; MFCD00079645; ZINC85564414; AKOS030213151; 5H,12H-3,4-Dioxa-5a,11a,15a-triazacyclooct[lm]indeno[5,6-b]fluorene-11,15(2H,13H)-dione,1,10,10a,14,14a,15b-hexahydro-10,10a-dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methyl-1-propenyl)-, (5R,10S,10aR,14aS,15bS)-; C20045; J-005532; (5R,10S,10aR,14aS,15bS)-10,10a-Dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)-1,10,10a,12,13,14,14a,15b-octahydro-3,4-dioxa-5a,11a,15a-triazacycloocta[lm]indeno[5,6-b]fluorene-11,15(2H,5H)-dione; (5R-(5alpha,10 alpha,10aalpha,14aalpha,15balpha))-1,10,10a,14,14a,15b-Hexahydro-10,10a-dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methyl-1-propenyl)-5H,12H-3,4-dioxa-5a,11a,15a-triaza cyclooct (1m) indeno (5,6-b)fluorene-11,15(2H,13H)-dione; 10,10a-dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)- 1,10,10a,14,14a,15b-hexahydro-5H,12H-3,4-dioxa-5a,11a,15a- triazacyclooct[lm]indeno[5,6-b]fluorene-11,15(2H,13H)-dione; 5H,12H-3,4-Dioxa-5a,11a,15a-triazacyclooct(lm)indeno(5,6-b)fluorene-11,15(2H,13H)-dione, 1,10,10a,14,14a,15b-hexahydro-10,10a-dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methyl-1-propenyl)-, (5R,10S,10aR,14aS,15bS)-; 5H,12H-3,4-Dioxa-5a,11a,15a-triazacyclooct(lm)indeno(5,6-b)fluorene-11,15(2H,13H)-dione, 1,10,10a,14,14a,15b-hexahydro-10,10a-dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methyl-1-propenyl)-,(5R-(5-alpha,10-alpha,10a-alpha,14a-alpha-15b-alpha))-; 8H5
	CAS	12771-72-1
	PubChem CID	13887805
	ChEMBL ID	CHEMBL551369

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Indoles and derivatives Subclass: Pyridoindoles Direct Parent: Beta carbolines	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	511.6	ALogp:	1.8
HBD:	2	HBA:	7
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	114.0	Aromatic Rings:	6
Heavy Atoms:	37	QED Weighted:	0.467

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.874	MDCK Permeability:	0.00001460
Pgp-inhibitor:	0.995	Pgp-substrate:	0.534
Human Intestinal Absorption (HIA):	0.063	20% Bioavailability (F20%):	0.47
30% Bioavailability (F30%):	0.904

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.255	Plasma Protein Binding (PPB):	83.16%
Volume Distribution (VD):	1.43	Fu:	9.42%

ADMET: Metabolism

CYP1A2-inhibitor:	0.016	CYP1A2-substrate:	0.117
CYP2C19-inhibitor:	0.548	CYP2C19-substrate:	0.912
CYP2C9-inhibitor:	0.689	CYP2C9-substrate:	0.796
CYP2D6-inhibitor:	0.012	CYP2D6-substrate:	0.15
CYP3A4-inhibitor:	0.472	CYP3A4-substrate:	0.936

ADMET: Excretion

Clearance (CL):

8.571

Half-life (T1/2):

0.271

ADMET: Toxicity

hERG Blockers:	0.02	Human Hepatotoxicity (H-HT):	0.989
Drug-inuced Liver Injury (DILI):	0.989	AMES Toxicity:	0.039
Rat Oral Acute Toxicity:	0.082	Maximum Recommended Daily Dose:	0.997
Skin Sensitization:	0.192	Carcinogencity:	0.459
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.802

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC000842		0.787			D06YFA		0.277
ENC000837		0.636			D02IQY		0.263
ENC001958		0.595			D01TSI		0.257
ENC003264		0.595			D0V3ZA		0.250
ENC003265		0.528			D0SP3D		0.250
ENC005479		0.508			D09NNH		0.243
ENC003281		0.500			D06HBQ		0.242
ENC003013		0.496			D01XWG		0.235
ENC002064		0.475			D0Q0PR		0.235
ENC002846		0.450			D0V6OA		0.232

*Note: the compound similarity was calculated by RDKIT.