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 I
	Molecular Formula	C27H35NO5
	IUPAC Name*	(1S,2R,5S,7S,8R,9R,11S,12S,15S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol
	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]([C@H](O3)C(C)(C)O)O
	InChI	InChI=1S/C27H35NO5/c1-23(2,30)21-19(29)22-27(33-22)18(32-21)10-11-24(3)25(4)14(9-12-26(24,27)31)13-16-15-7-5-6-8-17(15)28-20(16)25/h5-8,14,18-19,21-22,28-31H,9-13H2,1-4H3/t14-,18-,19+,21-,22+,24+,25+,26-,27-/m0/s1
	InChIKey	AKOANWZRKXOJTC-ZWNZASDISA-N
	Synonyms	Terpendole I; 167612-17-1; (1S,2R,5S,7S,8R,9R,11S,12S,15S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol; (2S,3R,3aR,4aS,4bS,6aS,12bS,12cR,14aS)-3,3a,5,6,6a,7,12,12b,12c,13,14,14a-dodecahydro-2-(1-hydroxy-1-methylethyl)-12b,12c-dimethyl-2H,4bH-oxireno[4',4'a]-1-benzopyrano[5',6':6,7]indeno[1,2-b]indole-3,4b-diol; SCHEMBL20869892; CHEBI:144412; HY-N8331; CS-0143226; C20543
	CAS	NA
	PubChem CID	10026941
	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:	453.6	ALogp:	3.0
HBD:	4	HBA:	5
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	98.2	Aromatic Rings:	7
Heavy Atoms:	33	QED Weighted:	0.493

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.142	MDCK Permeability:	0.00001560
Pgp-inhibitor:	0.275	Pgp-substrate:	0.985
Human Intestinal Absorption (HIA):	0.017	20% Bioavailability (F20%):	0.016
30% Bioavailability (F30%):	0.286

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.773	Plasma Protein Binding (PPB):	76.80%
Volume Distribution (VD):	1.036	Fu:	17.90%

ADMET: Metabolism

CYP1A2-inhibitor:	0.143	CYP1A2-substrate:	0.927
CYP2C19-inhibitor:	0.054	CYP2C19-substrate:	0.754
CYP2C9-inhibitor:	0.09	CYP2C9-substrate:	0.062
CYP2D6-inhibitor:	0.023	CYP2D6-substrate:	0.384
CYP3A4-inhibitor:	0.438	CYP3A4-substrate:	0.49

ADMET: Excretion

Clearance (CL):

9.464

Half-life (T1/2):

0.298

ADMET: Toxicity

hERG Blockers:	0.719	Human Hepatotoxicity (H-HT):	0.797
Drug-inuced Liver Injury (DILI):	0.053	AMES Toxicity:	0.019
Rat Oral Acute Toxicity:	0.971	Maximum Recommended Daily Dose:	0.946
Skin Sensitization:	0.343	Carcinogencity:	0.939
Eye Corrosion:	0.005	Eye Irritation:	0.016
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
ENC003929		0.703			D0H4JM		0.295
ENC003930		0.692			D0U7GP		0.256
ENC003931		0.692			D01JGV		0.256
ENC003834		0.685			D04RLY		0.242
ENC002013		0.631			D06AWE		0.240
ENC003787		0.621			D0H2JP		0.240
ENC000836		0.588			D0OT9S		0.231
ENC004710		0.574			D01KQA		0.230
ENC005989		0.570			D02STN		0.228
ENC003172		0.570			D0Z1FX		0.228

*Note: the compound similarity was calculated by RDKIT.