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	Sclerotiamide B
	Molecular Formula	C27H31N3O5
	IUPAC Name*	(1'R,3R,7'S,9'S,12'S)-12'-methoxy-7,7,10',10'-tetramethylspiro[1H-pyrano[2,3-g]indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2,2',14'-trione
	SMILES	CC1(C=CC2=C(O1)C=CC3=C2NC(=O)[C@@]34[C@@H]([C@]56[C@H](C4(C)C)C[C@@]7(CCCN7C5=O)C(=O)N6)OC)C
	InChI	InChI=1S/C27H31N3O5/c1-23(2)11-9-14-16(35-23)8-7-15-18(14)28-21(32)26(15)19(34-5)27-17(24(26,3)4)13-25(20(31)29-27)10-6-12-30(25)22(27)33/h7-9,11,17,19H,6,10,12-13H2,1-5H3,(H,28,32)(H,29,31)/t17-,19-,25-,26-,27+/m0/s1
	InChIKey	KYOGJHMTXUTNJJ-WDMQBYORSA-N
	Synonyms	Sclerotiamide B
	CAS	NA
	PubChem CID	146682810
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzopyrans Subclass: 1-benzopyrans Direct Parent: 2,2-dimethyl-1-benzopyran	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:	477.6	ALogp:	1.7
HBD:	2	HBA:	5
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	97.0	Aromatic Rings:	8
Heavy Atoms:	35	QED Weighted:	0.648

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.22	MDCK Permeability:	0.00002420
Pgp-inhibitor:	0.993	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.136	20% Bioavailability (F20%):	0.904
30% Bioavailability (F30%):	0.934

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.589	Plasma Protein Binding (PPB):	81.16%
Volume Distribution (VD):	0.926	Fu:	15.20%

ADMET: Metabolism

CYP1A2-inhibitor:	0.01	CYP1A2-substrate:	0.384
CYP2C19-inhibitor:	0.103	CYP2C19-substrate:	0.893
CYP2C9-inhibitor:	0.361	CYP2C9-substrate:	0.066
CYP2D6-inhibitor:	0.048	CYP2D6-substrate:	0.133
CYP3A4-inhibitor:	0.888	CYP3A4-substrate:	0.918

ADMET: Excretion

Clearance (CL):

5.837

Half-life (T1/2):

0.276

ADMET: Toxicity

hERG Blockers:	0.009	Human Hepatotoxicity (H-HT):	0.708
Drug-inuced Liver Injury (DILI):	0.884	AMES Toxicity:	0.689
Rat Oral Acute Toxicity:	0.968	Maximum Recommended Daily Dose:	0.932
Skin Sensitization:	0.215	Carcinogencity:	0.969
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.728

*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
ENC004946		0.877			D06HBQ		0.220
ENC002052		0.854			D06XZW		0.212
ENC004072		0.780			D00ETS		0.212
ENC002366		0.718			D03ZZK		0.209
ENC002534		0.718			D06YFA		0.207
ENC002536		0.718			D0C7JF		0.205
ENC002538		0.693			D0N0RU		0.201
ENC004945		0.690			D02JNM		0.201
ENC004944		0.690			D03SKD		0.200
ENC004948		0.602			D02IQY		0.200

*Note: the compound similarity was calculated by RDKIT.