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	11beta-Hydroxycurvularin
	Molecular Formula	C16H20O6
	IUPAC Name*	(5S,9R)-9,13,15-trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
	SMILES	C[C@H]1CCC[C@H](CC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O)O
	InChI	InChI=1S/C16H20O6/c1-9-3-2-4-11(17)7-13(19)16-10(6-15(21)22-9)5-12(18)8-14(16)20/h5,8-9,11,17-18,20H,2-4,6-7H2,1H3/t9-,11+/m0/s1
	InChIKey	QPBNFQKLPIXNFL-GXSJLCMTSA-N
	Synonyms	60821-04-7; 11beta-Hydroxycurvularin; MLS004257383; CHEMBL516578; ACon1_000411; DTXSID80976294; ZINC6037575; NCGC00169104-01; SMR003082514; BRD-K68254834-001-01-7; (4S)-4,5,6,7,8,9-Hexahydro-8beta,11,13-trihydroxy-4-methyl-2H-3-benzoxacyclododecin-2,10(1H)-dione; (4S,8R)-8,11,13-trihydroxy-4-methyl-4,5,6,7,8,9-hexahydro-1H-benzo[d][1]oxacyclododecine-2,10-dione; 2H-3-Benzoxacyclododecin-2,10(1H)-dione, 4,5,6,7,8,9-hexahydro-8,11,13-trihydroxy-4-methyl-, (4S,8R)-; 8,11,13-Trihydroxy-4-methyl-4,5,6,7,8,9-hexahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione
	CAS	60821-04-7
	PubChem CID	181293
	ChEMBL ID	CHEMBL516578

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Macrolides and analogues Subclass: No Rank at Level Subclass Direct Parent: Macrolides and analogues	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:	308.33	ALogp:	1.9
HBD:	3	HBA:	6
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	104.0	Aromatic Rings:	2
Heavy Atoms:	22	QED Weighted:	0.635

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.948	MDCK Permeability:	0.00003140
Pgp-inhibitor:	0.004	Pgp-substrate:	0.964
Human Intestinal Absorption (HIA):	0.013	20% Bioavailability (F20%):	0.03
30% Bioavailability (F30%):	0.956

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.279	Plasma Protein Binding (PPB):	47.35%
Volume Distribution (VD):	0.651	Fu:	51.89%

ADMET: Metabolism

CYP1A2-inhibitor:	0.56	CYP1A2-substrate:	0.093
CYP2C19-inhibitor:	0.139	CYP2C19-substrate:	0.067
CYP2C9-inhibitor:	0.272	CYP2C9-substrate:	0.938
CYP2D6-inhibitor:	0.404	CYP2D6-substrate:	0.142
CYP3A4-inhibitor:	0.525	CYP3A4-substrate:	0.19

ADMET: Excretion

Clearance (CL):

15.755

Half-life (T1/2):

0.874

ADMET: Toxicity

hERG Blockers:	0.015	Human Hepatotoxicity (H-HT):	0.191
Drug-inuced Liver Injury (DILI):	0.814	AMES Toxicity:	0.143
Rat Oral Acute Toxicity:	0.203	Maximum Recommended Daily Dose:	0.955
Skin Sensitization:	0.488	Carcinogencity:	0.701
Eye Corrosion:	0.014	Eye Irritation:	0.101
Respiratory Toxicity:	0.797

*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
ENC005644		1.000			D07MGA		0.344
ENC005137		0.783			D04JHN		0.263
ENC002312		0.783			D00ZFP		0.258
ENC001430		0.710			D02NSF		0.258
ENC003117		0.681			D0Z1FX		0.253
ENC005642		0.676			D03YVO		0.252
ENC005419		0.639			D01KQA		0.252
ENC005417		0.639			D0PG8O		0.248
ENC005643		0.639			D03DXN		0.245
ENC003140		0.639			D08QMX		0.245

*Note: the compound similarity was calculated by RDKIT.