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	1'-O-Acetylpaxilline
	Molecular Formula	C29H35NO5
	IUPAC Name*	2-[(1S,2R,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-7-yl]propan-2-yl acetate
	SMILES	CC(=O)OC(C)(C)[C@@H]1C(=O)C=C2[C@@H](O1)CC[C@]3([C@]2(CC[C@@H]4[C@@]3(C5=C(C4)C6=CC=CC=C6N5)C)O)C
	InChI	InChI=1S/C29H35NO5/c1-16(31)35-26(2,3)25-22(32)15-20-23(34-25)11-12-27(4)28(5)17(10-13-29(20,27)33)14-19-18-8-6-7-9-21(18)30-24(19)28/h6-9,15,17,23,25,30,33H,10-14H2,1-5H3/t17-,23-,25-,27+,28+,29+/m0/s1
	InChIKey	OHPVFSRTGKOAHP-FPCGACKZSA-N
	Synonyms	1'-O-Acetylpaxilline; 121998-08-1; P2WL8YH7EG; 2-[(1S,2R,5S,7R,11S,14S)-11-hydroxy-1,2-dimethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-7-yl]propan-2-yl acetate; UNII-P2WL8YH7EG; DTXSID40924039; CHEBI:186023; (2R,4BS,6AS,12BS,12CR,14AS)-2-(1-(ACETYLOXY)-1-METHYLETHYL)-5,6,6A,7,12,12B,12C,13,14,14A-DECAHYDRO-4B-HYDROXY-12B,12C-DIMETHYL-2H-1-BENZOPYRANO(5',6':6,7)INDENO(1,2-B)INDOL-3(4BH)-ONE; 2-(4b-Hydroxy-12b,12c-dimethyl-3-oxo-3,4b,5,6,6a,7,12,12b,12c,13,14,14a-dodecahydro-2H-[1]benzopyrano[5',6':6,7]indeno[1,2-b]indol-2-yl)propan-2-yl acetate; 2H-1-BENZOPYRANO(5',6':6,7)INDENO(1,2-B)INDOL-3(4BH)-ONE, 2-(1-(ACETYLOXY)-1-METHYLETHYL)-5,6,6A,7,12,12B,12C,13,14,14A-DECAHYDRO-4B-HYDROXY-12B,12C-DIMETHYL-, (2R,4BS,6AS,12BS,12CR,14AS)-; 2H-1-Benzopyrano(5',6':6,7)indeno(1,2-b)indol-3(4bH)-one, 2-(1-(acetyloxy)-1-methylethyl)-5,6,6a,7,12,12b,12c,13,14,14a-decahydro-4b-hydroxy-12b,12c-dimethyl-, (2R-(2alpha,4bbeta,6aalpha,12bbeta,12calpha,14abeta))-
	CAS	121998-08-1
	PubChem CID	3081700
	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:	477.6	ALogp:	3.5
HBD:	2	HBA:	5
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	88.6	Aromatic Rings:	6
Heavy Atoms:	35	QED Weighted:	0.594

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.977	MDCK Permeability:	0.00002390
Pgp-inhibitor:	0.612	Pgp-substrate:	0.921
Human Intestinal Absorption (HIA):	0.024	20% Bioavailability (F20%):	0.011
30% Bioavailability (F30%):	0.961

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.959	Plasma Protein Binding (PPB):	83.50%
Volume Distribution (VD):	0.769	Fu:	11.20%

ADMET: Metabolism

CYP1A2-inhibitor:	0.272	CYP1A2-substrate:	0.744
CYP2C19-inhibitor:	0.756	CYP2C19-substrate:	0.751
CYP2C9-inhibitor:	0.764	CYP2C9-substrate:	0.141
CYP2D6-inhibitor:	0.179	CYP2D6-substrate:	0.084
CYP3A4-inhibitor:	0.926	CYP3A4-substrate:	0.918

ADMET: Excretion

Clearance (CL):

6.917

Half-life (T1/2):

0.336

ADMET: Toxicity

hERG Blockers:	0.07	Human Hepatotoxicity (H-HT):	0.328
Drug-inuced Liver Injury (DILI):	0.592	AMES Toxicity:	0.278
Rat Oral Acute Toxicity:	0.963	Maximum Recommended Daily Dose:	0.923
Skin Sensitization:	0.863	Carcinogencity:	0.897
Eye Corrosion:	0.007	Eye Irritation:	0.012
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
ENC000836		0.824			D0H4JM		0.293
ENC005990		0.603			D0U7GP		0.293
ENC005988		0.602			D01JGV		0.293
ENC005405		0.600			D0V4WD		0.274
ENC002279		0.600			D0OT9S		0.273
ENC001966		0.512			D04GJN		0.269
ENC002951		0.504			D01HTL		0.266
ENC003172		0.496			D0K0KH		0.264
ENC005989		0.496			D06AEO		0.263
ENC003834		0.484			D04RLY		0.261

*Note: the compound similarity was calculated by RDKIT.