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 B
	Molecular Formula	C21H18O5
	IUPAC Name*	(11R,17S,19S)-7,15,19-trihydroxy-17-methoxypentacyclo[10.7.1.02,11.03,8.016,20]icosa-1,3(8),4,6,12(20),13,15-heptaen-9-one
	SMILES	CO[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/C21H18O5/c1-26-16-8-15(25)21-17-10-3-2-4-12(22)18(10)14(24)7-11(17)9-5-6-13(23)20(16)19(9)21/h2-6,11,15-16,22-23,25H,7-8H2,1H3/t11-,15+,16+/m1/s1
	InChIKey	VNVXZDRVVHCQPB-RLCCDNCMSA-N
	Synonyms	Hypoxylonol B; CHEMBL1950967; (1S)-1beta,4,9-Trihydroxy-3alpha-methoxy-1,2,3,6balpha,7,8-hexahydrobenzo[j]fluoranthene-8-one
	CAS	NA
	PubChem CID	57333864
	ChEMBL ID	CHEMBL1950967

*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:	350.4	ALogp:	1.5
HBD:	3	HBA:	5
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	87.0	Aromatic Rings:	5
Heavy Atoms:	26	QED Weighted:	0.725

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.057	MDCK Permeability:	0.00001660
Pgp-inhibitor:	0.235	Pgp-substrate:	0.998
Human Intestinal Absorption (HIA):	0.537	20% Bioavailability (F20%):	0.976
30% Bioavailability (F30%):	0.992

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.056	Plasma Protein Binding (PPB):	94.91%
Volume Distribution (VD):	1.036	Fu:	2.66%

ADMET: Metabolism

CYP1A2-inhibitor:	0.105	CYP1A2-substrate:	0.892
CYP2C19-inhibitor:	0.079	CYP2C19-substrate:	0.624
CYP2C9-inhibitor:	0.569	CYP2C9-substrate:	0.961
CYP2D6-inhibitor:	0.289	CYP2D6-substrate:	0.295
CYP3A4-inhibitor:	0.248	CYP3A4-substrate:	0.547

ADMET: Excretion

Clearance (CL):

2.845

Half-life (T1/2):

0.062

ADMET: Toxicity

hERG Blockers:	0.261	Human Hepatotoxicity (H-HT):	0.794
Drug-inuced Liver Injury (DILI):	0.828	AMES Toxicity:	0.854
Rat Oral Acute Toxicity:	0.914	Maximum Recommended Daily Dose:	0.971
Skin Sensitization:	0.666	Carcinogencity:	0.102
Eye Corrosion:	0.003	Eye Irritation:	0.159
Respiratory Toxicity:	0.952

*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
ENC002854		0.863			D0H6QU		0.340
ENC002856		0.810			D07MGA		0.327
ENC004967		0.741			D0H1AR		0.298
ENC003957		0.537			D01XDL		0.295
ENC003958		0.537			D01XWG		0.294
ENC003961		0.490			D07VLY		0.288
ENC002122		0.490			D0C9XJ		0.288
ENC003960		0.474			D0R9WP		0.276
ENC000987		0.422			D08NQZ		0.276
ENC005474		0.422			D0S0LZ		0.276

*Note: the compound similarity was calculated by RDKIT.