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	Terpendole A
	Molecular Formula	C32H41NO6
	IUPAC Name*	(1S,2R,13R,16R,17R,19S,20S,22R,25R,27R)-22-(3,3-dimethyloxiran-2-yl)-1,2,24,24-tetramethyl-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol
	SMILES	C[C@@]12CC[C@@H]3[C@]4([C@]1(CC[C@H]5[C@]2(C6=C(C5)C7=CC=CC=C7N6)C)O)[C@@H](O4)[C@@H]8[C@@H](O3)C(O[C@@H](O8)C9C(O9)(C)C)(C)C
	InChI	InChI=1S/C32H41NO6/c1-27(2)23-21(36-26(39-27)25-28(3,4)37-25)24-32(38-24)20(35-23)12-13-29(5)30(6)16(11-14-31(29,32)34)15-18-17-9-7-8-10-19(17)33-22(18)30/h7-10,16,20-21,23-26,33-34H,11-15H2,1-6H3/t16-,20-,21+,23-,24+,25?,26-,29+,30+,31-,32-/m1/s1
	InChIKey	XTBDVXSMPXFDAU-NYBSUTBHSA-N
	Synonyms	Terpendole A
	CAS	NA
	PubChem CID	139588327
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Naphthopyrans Subclass: No Rank at Level Subclass Direct Parent: Naphthopyrans	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:	535.7	ALogp:	3.8
HBD:	2	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	88.8	Aromatic Rings:	9
Heavy Atoms:	39	QED Weighted:	0.499

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.138	MDCK Permeability:	0.00002860
Pgp-inhibitor:	0.986	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.037
30% Bioavailability (F30%):	0.903

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.285	Plasma Protein Binding (PPB):	94.39%
Volume Distribution (VD):	1.296	Fu:	3.90%

ADMET: Metabolism

CYP1A2-inhibitor:	0.027	CYP1A2-substrate:	0.833
CYP2C19-inhibitor:	0.229	CYP2C19-substrate:	0.671
CYP2C9-inhibitor:	0.528	CYP2C9-substrate:	0.036
CYP2D6-inhibitor:	0.094	CYP2D6-substrate:	0.689
CYP3A4-inhibitor:	0.645	CYP3A4-substrate:	0.632

ADMET: Excretion

Clearance (CL):

4.367

Half-life (T1/2):

0.171

ADMET: Toxicity

hERG Blockers:	0.822	Human Hepatotoxicity (H-HT):	0.648
Drug-inuced Liver Injury (DILI):	0.08	AMES Toxicity:	0.034
Rat Oral Acute Toxicity:	0.766	Maximum Recommended Daily Dose:	0.953
Skin Sensitization:	0.383	Carcinogencity:	0.236
Eye Corrosion:	0.003	Eye Irritation:	0.012
Respiratory Toxicity:	0.986

*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
ENC002013		0.785			D0H4JM		0.252
ENC003931		0.760			D01JGV		0.227
ENC003930		0.760			D0U7GP		0.227
ENC001966		0.621			D04RLY		0.218
ENC003834		0.543			D0OT9S		0.213
ENC005557		0.478			D0W9MM		0.212
ENC003929		0.473			D01HTL		0.212
ENC000857		0.452			D0KR9U		0.210
ENC000836		0.445			D09QVV		0.210
ENC004710		0.445			D0W2EK		0.208

*Note: the compound similarity was calculated by RDKIT.