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	Fumitremorgin B
	Molecular Formula	C27H33N3O5
	IUPAC Name*	(1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
	SMILES	CC(=CCN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N4C(=O)[C@@H]5CCCN5C(=O)[C@@]4([C@H]3O)O)C=C(C)C)C
	InChI	InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1
	InChIKey	WEIYXEFMCIRZHC-MWGWWEMPSA-N
	Synonyms	Fumitremorgin B; Lanosulin; 12626-17-4; Fumitremorgen B; (5ar,6s,12s,14as)-5a,6-dihydroxy-9-methoxy-11-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-1,2,3,5a,6,11,12,14a-octahydro-5h,14h-pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione; ITN5B384F8; UNII-ITN5B384F8; 5H,14H-Pyrrolo(1'',2'':4',5')pyrazino(1',2':1,6)pyrido(3,4-b)indole-5,14-dione, 1,2,3,5a,6,11,12,14a-octahydro-5a,6-dihydroxy-9-methoxy-11-(3-methyl-2-butenyl)-12-(2-methyl-1-propenyl)-, (5aR,6S,12S,14aS)-; SCHEMBL3127635; CHEMBL3885413; CHEBI:64531; DTXSID70925478; NA-209B; 5H,14H-Pyrrolo(1'',2'':4',5')pyrazino(1',2':1,6)pyrido(3,4-b)indole-5,14-dione, 1,2,3,5a,6,11,12,14a-octahydro-5a,6-dihydroxy-9-methoxy-11-(3-methyl-2-butenyl)-12-(2-methyl-1-propenyl)-, (5aR-(5a-alpha,6-alpha,12-beta,14a-alpha))-; HY-117313; CS-0065271; C20630; Q27133338; (1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione; 1,2-Dihydroxy-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione; 4Q1; 5H,14H-PYRROLO(1'',2'':4',5')PYRAZINO(1',2':1,6)PYRIDO(3,4-B)INDOLE-5,14-DIONE, 1,2,3,5A,6,11,12,14A-OCTAHYDRO-5A,6-DIHYDROXY-9-METHOXY-11-(3-METHYL-2-BUTEN-1-YL)-12-(2-METHYL-1-PROPEN-1-YL)-, (5AR,6S,12S,14AS)-
	CAS	12626-17-4
	PubChem CID	105113
	ChEMBL ID	CHEMBL3885413

*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:	479.6	ALogp:	2.7
HBD:	2	HBA:	5
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	95.2	Aromatic Rings:	5
Heavy Atoms:	35	QED Weighted:	0.647

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.841	MDCK Permeability:	0.00001130
Pgp-inhibitor:	0.995	Pgp-substrate:	0.959
Human Intestinal Absorption (HIA):	0.763	20% Bioavailability (F20%):	0.219
30% Bioavailability (F30%):	0.965

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.843	Plasma Protein Binding (PPB):	88.58%
Volume Distribution (VD):	1.749	Fu:	6.14%

ADMET: Metabolism

CYP1A2-inhibitor:	0.026	CYP1A2-substrate:	0.094
CYP2C19-inhibitor:	0.74	CYP2C19-substrate:	0.901
CYP2C9-inhibitor:	0.836	CYP2C9-substrate:	0.903
CYP2D6-inhibitor:	0.014	CYP2D6-substrate:	0.144
CYP3A4-inhibitor:	0.79	CYP3A4-substrate:	0.929

ADMET: Excretion

Clearance (CL):

10.393

Half-life (T1/2):

0.136

ADMET: Toxicity

hERG Blockers:	0.126	Human Hepatotoxicity (H-HT):	0.988
Drug-inuced Liver Injury (DILI):	0.981	AMES Toxicity:	0.019
Rat Oral Acute Toxicity:	0.119	Maximum Recommended Daily Dose:	0.992
Skin Sensitization:	0.141	Carcinogencity:	0.696
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.946

*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
ENC003281		0.761			D06YFA		0.265
ENC001958		0.673			D0W6DG		0.262
ENC003264		0.673			D02IQY		0.250
ENC002260		0.636			D0Y5RZ		0.247
ENC003265		0.596			D01TSI		0.237
ENC000842		0.594			D06HBQ		0.236
ENC002064		0.540			D0Q0PR		0.236
ENC003013		0.534			D0P0RX		0.232
ENC005479		0.521			D0J5TS		0.232
ENC002846		0.484			D0R1RS		0.231

*Note: the compound similarity was calculated by RDKIT.