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 C
	Molecular Formula	C32H41NO5
	IUPAC Name*	(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-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	CC(=C[C@H]1O[C@H]2[C@@H]3[C@@]4(O3)[C@H](CC[C@]5([C@]4(CC[C@@H]6[C@@]5(C7=C(C6)C8=CC=CC=C8N7)C)O)C)O[C@@H]2C(O1)(C)C)C
	InChI	InChI=1S/C32H41NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,15,18,22-24,26-27,33-34H,11-14,16H2,1-6H3/t18-,22-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1
	InChIKey	WUOATFFODCBZBE-SCGIUCFSSA-N
	Synonyms	Terpendole C; 156967-65-6; (3S,4aR,4bR,5aS,5bS,7aS,13bS,13cR,15aS,16aS)-1,1,13b,13c-tetramethyl-3-(2-methylprop-1-en-1-yl)-1,4a,4b,6,7,7a,8,13,13b,13c,14,15,15a,16a-tetradecahydro-5bH-[1,3]dioxino[5'',4'':2',3']oxireno[2'',3'':4',4a']chromeno[5',6':6,7]indeno[1,2-b]indol-5b-ol; 5bH-[1,3]Dioxino[5'',4'':2',3']oxireno[4',4'a][1]benzopyrano[5',6':6,7]indeno[1,2-b]indol-5b-ol,1,4a,4b,6,7,7a,8,13,13b,13c,14,15,15a,16a-tetradecahydro-1,1,13b,13c-tetramethyl-3-(2-methyl-1-propenyl)-(9CI); (-)-terpendole C; SCHEMBL15131297; CHEBI:144410; HY-N10224; AKOS030213225; CS-0091450; C20546; (1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-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; (3S,4aR,4bR,5aS,5bS,7aS,13bS,13cR,15aS,16aS)-1,1,13b,13c-tetramethyl-3-(2-methylprop-1-en-1-yl)-1,4a,4b,6,7,7a,8,13,13b,13c,14,15,15a,16a-tetradecahydro-3H,5bH-[1,3]dioxino[5'',4'':2',3']oxireno[4',4a'][1]benzopyrano[5',6':6,7]indeno[1,2-b]indol-5b-ol
	CAS	NA
	PubChem CID	10369388
	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:	519.7	ALogp:	4.9
HBD:	2	HBA:	5
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	76.2	Aromatic Rings:	8
Heavy Atoms:	38	QED Weighted:	0.381

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.908	MDCK Permeability:	0.00001980
Pgp-inhibitor:	0.997	Pgp-substrate:	0.957
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.009
30% Bioavailability (F30%):	0.496

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.552	Plasma Protein Binding (PPB):	94.06%
Volume Distribution (VD):	1.878	Fu:	3.41%

ADMET: Metabolism

CYP1A2-inhibitor:	0.07	CYP1A2-substrate:	0.915
CYP2C19-inhibitor:	0.438	CYP2C19-substrate:	0.797
CYP2C9-inhibitor:	0.698	CYP2C9-substrate:	0.029
CYP2D6-inhibitor:	0.243	CYP2D6-substrate:	0.442
CYP3A4-inhibitor:	0.863	CYP3A4-substrate:	0.855

ADMET: Excretion

Clearance (CL):

8.54

Half-life (T1/2):

0.06

ADMET: Toxicity

hERG Blockers:	0.945	Human Hepatotoxicity (H-HT):	0.885
Drug-inuced Liver Injury (DILI):	0.128	AMES Toxicity:	0.057
Rat Oral Acute Toxicity:	0.976	Maximum Recommended Daily Dose:	0.954
Skin Sensitization:	0.663	Carcinogencity:	0.844
Eye Corrosion:	0.006	Eye Irritation:	0.015
Respiratory Toxicity:	0.989

*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
ENC003787		0.785			D0H4JM		0.264
ENC003930		0.772			D01JGV		0.238
ENC003931		0.772			D0U7GP		0.238
ENC001966		0.631			D0W2EK		0.233
ENC003834		0.576			D09QVV		0.228
ENC005883		0.524			D0OT9S		0.226
ENC003929		0.479			D04RLY		0.225
ENC005557		0.475			D0W9MM		0.225
ENC000857		0.459			D01HTL		0.225
ENC001931		0.458			D09HDR		0.215

*Note: the compound similarity was calculated by RDKIT.