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	(-)-Versicolamide B
	Molecular Formula	C26H29N3O4
	IUPAC Name*	(1'R,3R,7'R,9'S)-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@@]34C[C@@]56[C@H](C4(C)C)C[C@]7(CCCN7C5=O)C(=O)N6)C
	InChI	InChI=1S/C26H29N3O4/c1-22(2)10-8-14-16(33-22)7-6-15-18(14)27-20(31)25(15)13-26-17(23(25,3)4)12-24(19(30)28-26)9-5-11-29(24)21(26)32/h6-8,10,17H,5,9,11-13H2,1-4H3,(H,27,31)(H,28,30)/t17-,24+,25+,26+/m0/s1
	InChIKey	RNWRZMCJFWSZOX-LDFQAZLFSA-N
	Synonyms	(-)-Versicolamide B; Versicolamide B; (?)-Versicolamide B; Q15427940; (1'R,3R,7'R,9'S)-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
	CAS	NA
	PubChem CID	25163934
	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:	447.5	ALogp:	2.1
HBD:	2	HBA:	4
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	87.7	Aromatic Rings:	8
Heavy Atoms:	33	QED Weighted:	0.637

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.145	MDCK Permeability:	0.00002340
Pgp-inhibitor:	0.993	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.109	20% Bioavailability (F20%):	0.147
30% Bioavailability (F30%):	0.847

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.462	Plasma Protein Binding (PPB):	91.93%
Volume Distribution (VD):	0.77	Fu:	9.57%

ADMET: Metabolism

CYP1A2-inhibitor:	0.016	CYP1A2-substrate:	0.638
CYP2C19-inhibitor:	0.259	CYP2C19-substrate:	0.899
CYP2C9-inhibitor:	0.721	CYP2C9-substrate:	0.535
CYP2D6-inhibitor:	0.309	CYP2D6-substrate:	0.149
CYP3A4-inhibitor:	0.939	CYP3A4-substrate:	0.928

ADMET: Excretion

Clearance (CL):

4.167

Half-life (T1/2):

0.698

ADMET: Toxicity

hERG Blockers:	0.074	Human Hepatotoxicity (H-HT):	0.811
Drug-inuced Liver Injury (DILI):	0.884	AMES Toxicity:	0.25
Rat Oral Acute Toxicity:	0.746	Maximum Recommended Daily Dose:	0.911
Skin Sensitization:	0.035	Carcinogencity:	0.964
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.097

*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
ENC002536		1.000			D00ETS		0.221
ENC002052		0.738			D06HBQ		0.219
ENC004071		0.718			D0C7JF		0.213
ENC005468		0.688			D06XZW		0.211
ENC004946		0.687			D06YFA		0.206
ENC004943		0.676			D08UMH		0.205
ENC004072		0.629			D0D2VS		0.205
ENC002538		0.621			D05AFR		0.204
ENC003383		0.600			D03WAJ		0.203
ENC004948		0.573			D01CKY		0.201

*Note: the compound similarity was calculated by RDKIT.