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	Dehydroxypaxilline
	Molecular Formula	C27H33NO3
	IUPAC Name*	(1S,2S,5S,7R,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-one
	SMILES	C[C@]12CC[C@H]3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@H]1CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C
	InChI	InChI=1S/C27H33NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,22,24,28,30H,9-13H2,1-4H3/t15-,19-,22-,24-,26-,27+/m0/s1
	InChIKey	GYSZYWSJZCKCBD-LXGUAGHKSA-N
	Synonyms	13-Desoxypaxilline; DEHYDROXYPAXILLINE; 13-Deoxypaxilline; 13-dehydroxypaxilline; CHEMBL2408948; CHEBI:187070; DTXSID901099217; C20531; (1S,2S,5S,7R,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-one; (2R,4bR,6aS,12bS,12cS,14aS)-5,6,6a,7,12,12b,12c,13,14,14a-Decahydro-2-(1-hydroxy-1-methylethyl)-12b,12c-dimethyl-2H-1-benzopyrano[5',6':6,7]indeno[1,2-b]indol-3(4bH)-one; 112900-05-7
	CAS	112900-05-7
	PubChem CID	14166134
	ChEMBL ID	CHEMBL2408948

*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:	419.6	ALogp:	4.9
HBD:	2	HBA:	3
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	62.3	Aromatic Rings:	6
Heavy Atoms:	31	QED Weighted:	0.665

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.951	MDCK Permeability:	0.00002710
Pgp-inhibitor:	0.841	Pgp-substrate:	0.64
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.012
30% Bioavailability (F30%):	0.933

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.865	Plasma Protein Binding (PPB):	94.96%
Volume Distribution (VD):	0.854	Fu:	2.51%

ADMET: Metabolism

CYP1A2-inhibitor:	0.246	CYP1A2-substrate:	0.611
CYP2C19-inhibitor:	0.337	CYP2C19-substrate:	0.681
CYP2C9-inhibitor:	0.641	CYP2C9-substrate:	0.258
CYP2D6-inhibitor:	0.24	CYP2D6-substrate:	0.138
CYP3A4-inhibitor:	0.95	CYP3A4-substrate:	0.798

ADMET: Excretion

Clearance (CL):

7.357

Half-life (T1/2):

0.2

ADMET: Toxicity

hERG Blockers:	0.021	Human Hepatotoxicity (H-HT):	0.245
Drug-inuced Liver Injury (DILI):	0.534	AMES Toxicity:	0.221
Rat Oral Acute Toxicity:	0.915	Maximum Recommended Daily Dose:	0.896
Skin Sensitization:	0.759	Carcinogencity:	0.847
Eye Corrosion:	0.007	Eye Irritation:	0.017
Respiratory Toxicity:	0.985

*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
ENC002951		0.773			D01JGV		0.296
ENC005989		0.758			D0U7GP		0.296
ENC003172		0.758			D0H4JM		0.296
ENC005990		0.725			D05MQK		0.267
ENC000836		0.709			D0V4WD		0.257
ENC005988		0.705			D0U3GL		0.254
ENC005406		0.673			D0K0KH		0.254
ENC005405		0.670			D00YLW		0.246
ENC001492		0.600			D06AEO		0.244
ENC000857		0.596			D0Q6NZ		0.244

*Note: the compound similarity was calculated by RDKIT.