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	(3S,3aR,4S,6S,6aR,7E,10S,11E,13R,14S,15Z,17aR)-6,13,14-trihydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylidene-3,3a,4,5,6,6a,9,10,13,14-decahydro-1H-cyclotrideca[d]isoindole-1,17(2H)-dione
	Molecular Formula	C32H38N2O5
	IUPAC Name*	(1R,3Z,5S,6R,7E,9S,11E,13R,14S,16S,17R,18S)-5,6,14-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,20-dione
	SMILES	C[C@H]\1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)/C=C\[C@@H]([C@@H](/C(=C1)/C)O)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)O
	InChI	InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,19,23,25-26,28-30,33,35,37-38H,4,8,15H2,1-3H3,(H,34,39)/b10-7+,13-12-,18-14+/t17-,19+,23-,25-,26-,28-,29+,30+,32+/m0/s1
	InChIKey	YUFTVRUFJJDEHE-DVBXYZRSSA-N
	Synonyms	Cytoglobosin B; CHEBI:68815; Q27137193; (3S,3aR,4S,6S,6aR,7E,10S,11E,13R,14S,15Z,17aR)-6,13,14-trihydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylidene-3,3a,4,5,6,6a,9,10,13,14-decahydro-1H-cyclotrideca[d]isoindole-1,17(2H)-dione
	CAS	NA
	PubChem CID	71768062
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Isoindoles and derivative Subclass: Isoindolines Direct Parent: Isoindolones	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:	530.7	ALogp:	2.6
HBD:	5	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	123.0	Aromatic Rings:	5
Heavy Atoms:	39	QED Weighted:	0.295

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.005	MDCK Permeability:	0.00001040
Pgp-inhibitor:	0.264	Pgp-substrate:	0.841
Human Intestinal Absorption (HIA):	0.022	20% Bioavailability (F20%):	0.021
30% Bioavailability (F30%):	0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.653	Plasma Protein Binding (PPB):	92.37%
Volume Distribution (VD):	0.411	Fu:	5.24%

ADMET: Metabolism

CYP1A2-inhibitor:	0.071	CYP1A2-substrate:	0.29
CYP2C19-inhibitor:	0.7	CYP2C19-substrate:	0.606
CYP2C9-inhibitor:	0.653	CYP2C9-substrate:	0.664
CYP2D6-inhibitor:	0.1	CYP2D6-substrate:	0.241
CYP3A4-inhibitor:	0.953	CYP3A4-substrate:	0.245

ADMET: Excretion

Clearance (CL):

8.175

Half-life (T1/2):

0.29

ADMET: Toxicity

hERG Blockers:	0.139	Human Hepatotoxicity (H-HT):	0.519
Drug-inuced Liver Injury (DILI):	0.309	AMES Toxicity:	0.03
Rat Oral Acute Toxicity:	0.918	Maximum Recommended Daily Dose:	0.961
Skin Sensitization:	0.281	Carcinogencity:	0.225
Eye Corrosion:	0.003	Eye Irritation:	0.009
Respiratory Toxicity:	0.978

*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
ENC002440		0.815			D02DMQ		0.248
ENC002682		0.800			D01TSI		0.242
ENC002955		0.785			D0W7WC		0.240
ENC002679		0.783			D05EJG		0.240
ENC002681		0.728			D0BV3J		0.240
ENC004447		0.701			D0SP3D		0.236
ENC002120		0.677			D09NNH		0.236
ENC002442		0.662			D0V3ZA		0.235
ENC005215		0.646			D02XIY		0.223
ENC004473		0.644			D00YLW		0.219

*Note: the compound similarity was calculated by RDKIT.