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	Kampanol A
	Molecular Formula	C25H32O6
	IUPAC Name*	[(1S,13R,14S,17S,19R)-10-hydroxy-1,14,18,18-tetramethyl-7-oxo-2,6-dioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,8,10-trien-17-yl] acetate
	SMILES	CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]3([C@@H]2CC4=C(C=C5C(=C4O3)COC5=O)O)C)C
	InChI	InChI=1S/C25H32O6/c1-13(26)30-20-7-8-24(4)18(23(20,2)3)6-9-25(5)19(24)11-15-17(27)10-14-16(21(15)31-25)12-29-22(14)28/h10,18-20,27H,6-9,11-12H2,1-5H3/t18-,19+,20-,24-,25-/m0/s1
	InChIKey	BOVRDZLKBBUXQQ-BOWIAGTOSA-N
	Synonyms	Kampanol A; CHEMBL62448; CHEBI:67848; BDBM50071241; Q27136325; (6aR)-9alpha-Acetoxy-5-hydroxy-6,6abeta,6b,7,8,9,10,10abeta,11,12-decahydro-6balpha,10,10,12abeta-tetramethyl-12aH-2,13-dioxa-2H-benzo[a]cyclopenta[h]anthracene-3(1H)-one; [(1S,13R,14S,17S,19R)-10-hydroxy-1,14,18,18-tetramethyl-7-oxo-2,6-dioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,8,10-trien-17-yl] acetate; Acetic acid (6aR,6bS,9S,10aR,12aS)-5-hydroxy-6b,10,10,12a-tetramethyl-3-oxo-3,6,6a,6b,7,8,9,10,10a,11,12,12a-dodecahydro-1H-2,13-dioxa-benzo[a]cyclopenta[h]anthracen-9-yl ester
	CAS	NA
	PubChem CID	10094096
	ChEMBL ID	CHEMBL62448

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Isoflavonoids Subclass: Isoflavans Direct Parent: Isoflavanols	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:	428.5	ALogp:	4.5
HBD:	1	HBA:	6
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	82.1	Aromatic Rings:	5
Heavy Atoms:	31	QED Weighted:	0.632

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.934	MDCK Permeability:	0.00001850
Pgp-inhibitor:	0.212	Pgp-substrate:	0.009
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.033

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.062	Plasma Protein Binding (PPB):	94.46%
Volume Distribution (VD):	1.147	Fu:	10.48%

ADMET: Metabolism

CYP1A2-inhibitor:	0.118	CYP1A2-substrate:	0.178
CYP2C19-inhibitor:	0.018	CYP2C19-substrate:	0.292
CYP2C9-inhibitor:	0.242	CYP2C9-substrate:	0.583
CYP2D6-inhibitor:	0.237	CYP2D6-substrate:	0.271
CYP3A4-inhibitor:	0.166	CYP3A4-substrate:	0.316

ADMET: Excretion

Clearance (CL):

11.101

Half-life (T1/2):

0.245

ADMET: Toxicity

hERG Blockers:	0.033	Human Hepatotoxicity (H-HT):	0.246
Drug-inuced Liver Injury (DILI):	0.044	AMES Toxicity:	0.009
Rat Oral Acute Toxicity:	0.683	Maximum Recommended Daily Dose:	0.858
Skin Sensitization:	0.329	Carcinogencity:	0.154
Eye Corrosion:	0.003	Eye Irritation:	0.304
Respiratory Toxicity:	0.968

*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
ENC002748		0.780			D04GJN		0.275
ENC002749		0.705			D0I2SD		0.264
ENC005020		0.566			D07BSQ		0.263
ENC002750		0.519			D0F1UL		0.263
ENC002192		0.500			D0X4RS		0.262
ENC002044		0.457			D02CJX		0.260
ENC003259		0.445			D0U3GL		0.259
ENC005397		0.417			D0EP0C		0.258
ENC001949		0.415			D09NNA		0.256
ENC002386		0.409			D02CNR		0.256

*Note: the compound similarity was calculated by RDKIT.