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	Hypoxylonol A
	Molecular Formula	C22H20O5
	IUPAC Name*	(11R,17S,19S)-17-ethoxy-7,15,19-trihydroxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one
	SMILES	CCO[C@H]1C[C@@H](C2=C3[C@H](CC(=O)C4=C3C=CC=C4O)C5=C2C1=C(C=C5)O)O
	InChI	InChI=1S/C22H20O5/c1-2-27-17-9-16(26)22-18-11-4-3-5-13(23)19(11)15(25)8-12(18)10-6-7-14(24)21(17)20(10)22/h3-7,12,16-17,23-24,26H,2,8-9H2,1H3/t12-,16+,17+/m1/s1
	InChIKey	DSVFBOXMAJTYHV-DQYPLSBCSA-N
	Synonyms	Hypoxylonol A; CHEMBL1950966; (1S)-1beta,4,9-Trihydroxy-3alpha-ethoxy-1,2,3,6balpha,7,8-hexahydrobenzo[j]fluoranthene-8-one
	CAS	NA
	PubChem CID	57333713
	ChEMBL ID	CHEMBL1950966

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lignans, neolignans and r Class: No Rank at Level Class Subclass: No Rank at Level Subclass Direct Parent: Lignans, neolignans and r	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:	364.4	ALogp:	1.9
HBD:	3	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	87.0	Aromatic Rings:	5
Heavy Atoms:	27	QED Weighted:	0.741

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.015	MDCK Permeability:	0.00001830
Pgp-inhibitor:	0.323	Pgp-substrate:	0.998
Human Intestinal Absorption (HIA):	0.304	20% Bioavailability (F20%):	0.967
30% Bioavailability (F30%):	0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.064	Plasma Protein Binding (PPB):	94.99%
Volume Distribution (VD):	1.18	Fu:	2.38%

ADMET: Metabolism

CYP1A2-inhibitor:	0.133	CYP1A2-substrate:	0.862
CYP2C19-inhibitor:	0.236	CYP2C19-substrate:	0.57
CYP2C9-inhibitor:	0.716	CYP2C9-substrate:	0.968
CYP2D6-inhibitor:	0.275	CYP2D6-substrate:	0.246
CYP3A4-inhibitor:	0.294	CYP3A4-substrate:	0.478

ADMET: Excretion

Clearance (CL):

3.062

Half-life (T1/2):

0.059

ADMET: Toxicity

hERG Blockers:	0.207	Human Hepatotoxicity (H-HT):	0.86
Drug-inuced Liver Injury (DILI):	0.759	AMES Toxicity:	0.811
Rat Oral Acute Toxicity:	0.9	Maximum Recommended Daily Dose:	0.967
Skin Sensitization:	0.649	Carcinogencity:	0.103
Eye Corrosion:	0.003	Eye Irritation:	0.291
Respiratory Toxicity:	0.947

*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
ENC002855		0.863			D0H6QU		0.330
ENC002856		0.780			D07MGA		0.305
ENC004967		0.641			D0H1AR		0.290
ENC003957		0.475			D01XDL		0.289
ENC003958		0.475			D07VLY		0.282
ENC002122		0.475			D0C9XJ		0.282
ENC003961		0.475			D01XWG		0.279
ENC003960		0.460			D0AZ8C		0.270
ENC000987		0.410			D08NQZ		0.270
ENC005474		0.410			D0S0LZ		0.270

*Note: the compound similarity was calculated by RDKIT.