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	15-hydroxydecaturin A
	Molecular Formula	C30H35NO7
	IUPAC Name*	(1R,2S,3'S,6S,7R,10S,12S)-3',10,12-trihydroxy-5,7,11,11-tetramethyl-6'-pyridin-3-ylspiro[13-oxatetracyclo[10.2.2.01,10.02,7]hexadec-4-ene-6,2'-3H-furo[3,2-c]pyran]-4'-one
	SMILES	CC1=CC[C@H]2[C@]([C@]13[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)(CC[C@@]6([C@]27CC[C@@](C6(C)C)(OC7)O)O)C
	InChI	InChI=1S/C30H35NO7/c1-17-7-8-21-26(4,9-11-28(34)25(2,3)29(35)12-10-27(21,28)16-36-29)30(17)23(32)22-20(38-30)14-19(37-24(22)33)18-6-5-13-31-15-18/h5-7,13-15,21,23,32,34-35H,8-12,16H2,1-4H3/t21-,23-,26+,27-,28+,29-,30+/m0/s1
	InChIKey	IASMJIKTAVKWAG-DOMNMBBASA-N
	Synonyms	15-hydroxydecaturin A
	CAS	NA
	PubChem CID	139584245
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Steroids and steroid deri Subclass: Steroid lactones Direct Parent: Steroid lactones	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:	521.6	ALogp:	1.7
HBD:	3	HBA:	8
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	118.0	Aromatic Rings:	8
Heavy Atoms:	38	QED Weighted:	0.468

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.972	MDCK Permeability:	0.00001720
Pgp-inhibitor:	0.65	Pgp-substrate:	0.963
Human Intestinal Absorption (HIA):	0.085	20% Bioavailability (F20%):	0.862
30% Bioavailability (F30%):	0.884

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.937	Plasma Protein Binding (PPB):	70.93%
Volume Distribution (VD):	2.069	Fu:	26.34%

ADMET: Metabolism

CYP1A2-inhibitor:	0.107	CYP1A2-substrate:	0.955
CYP2C19-inhibitor:	0.197	CYP2C19-substrate:	0.717
CYP2C9-inhibitor:	0.381	CYP2C9-substrate:	0.014
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.088
CYP3A4-inhibitor:	0.929	CYP3A4-substrate:	0.675

ADMET: Excretion

Clearance (CL):

8.293

Half-life (T1/2):

0.178

ADMET: Toxicity

hERG Blockers:	0.795	Human Hepatotoxicity (H-HT):	0.823
Drug-inuced Liver Injury (DILI):	0.687	AMES Toxicity:	0.011
Rat Oral Acute Toxicity:	0.985	Maximum Recommended Daily Dose:	0.987
Skin Sensitization:	0.232	Carcinogencity:	0.925
Eye Corrosion:	0.003	Eye Irritation:	0.009
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
ENC002102		0.780			D02STN		0.293
ENC002080		0.750			D06CNP		0.277
ENC002411		0.669			D04GJN		0.217
ENC002410		0.591			D0L2LS		0.213
ENC002412		0.588			D0N0RU		0.205
ENC003423		0.534			D0V4WD		0.204
ENC003422		0.511			D0Z1XD		0.201
ENC002118		0.489			D09HNR		0.200
ENC005020		0.394			D06IIB		0.195
ENC002192		0.386			D0P0HT		0.195

*Note: the compound similarity was calculated by RDKIT.