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	aspulvinone D
	Molecular Formula	C27H28O6
	IUPAC Name*	(5Z)-4-hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one
	SMILES	CC(=CCC1=C(C=CC(=C1)/C=C\2/C(=C(C(=O)O2)C3=C(C=C4C(=C3)CCC(O4)(C)C)O)O)O)C
	InChI	InChI=1S/C27H28O6/c1-15(2)5-7-17-11-16(6-8-20(17)28)12-23-25(30)24(26(31)32-23)19-13-18-9-10-27(3,4)33-22(18)14-21(19)29/h5-6,8,11-14,28-30H,7,9-10H2,1-4H3/b23-12-
	InChIKey	WYDYFAZFMGEORI-FMCGGJTJSA-N
	Synonyms	aspulvinone D; Aspulvinone-d; NSC-741250; L4X7E34C4U; 55215-37-7; (5Z)-3-(3,4-Dihydro-7-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-4-hydroxy-5-((4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl)methylene)-2(5H)-furanone; (5Z)-4-Hydroxy-3-(7-hydroxy-2,2-dimethyl-chroman-6-yl)-5-((4-hydroxy-3-(3-methylbut-2-enyl)phenyl)methylene)furan-2-one; 2(5H)-Furanone, 3-(3,4-dihydro-7-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-4-hydroxy-5-((4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl)methylene)-, (5Z)-; 2(5H)-Furanone, 3-(3,4-dihydro-7-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-4-hydroxy-5-((4-hydroxy-3-(3-methyl-2-butenyl)phenyl)methylene)-, (Z)-; 3-(3,4-Dihydro-7-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-4-hydroxy-5-((Z)-(4-hydroxy-3-(3-methyl-2-butenyl)phenyl)methylene)-2(5H)-furanone; UNII-L4X7E34C4U; DTXSID70715639; NSC741250; PK04_181319; (5Z)-4-Hydroxy-3-(7-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-{[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]methylidene}furan-2(5H)-one
	CAS	55215-37-7
	PubChem CID	54678424
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzopyrans Subclass: 1-benzopyrans Direct Parent: 2,2-dimethyl-1-benzopyran	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:	448.5	ALogp:	5.5
HBD:	3	HBA:	6
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	96.2	Aromatic Rings:	4
Heavy Atoms:	33	QED Weighted:	0.407

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.926	MDCK Permeability:	0.00001910
Pgp-inhibitor:	0.029	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.019	20% Bioavailability (F20%):	0.291
30% Bioavailability (F30%):	0.038

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.004	Plasma Protein Binding (PPB):	102.87%
Volume Distribution (VD):	0.604	Fu:	0.66%

ADMET: Metabolism

CYP1A2-inhibitor:	0.614	CYP1A2-substrate:	0.179
CYP2C19-inhibitor:	0.645	CYP2C19-substrate:	0.061
CYP2C9-inhibitor:	0.812	CYP2C9-substrate:	0.891
CYP2D6-inhibitor:	0.809	CYP2D6-substrate:	0.598
CYP3A4-inhibitor:	0.208	CYP3A4-substrate:	0.315

ADMET: Excretion

Clearance (CL):

9.759

Half-life (T1/2):

0.226

ADMET: Toxicity

hERG Blockers:	0.02	Human Hepatotoxicity (H-HT):	0.917
Drug-inuced Liver Injury (DILI):	0.976	AMES Toxicity:	0.013
Rat Oral Acute Toxicity:	0.335	Maximum Recommended Daily Dose:	0.853
Skin Sensitization:	0.421	Carcinogencity:	0.168
Eye Corrosion:	0.003	Eye Irritation:	0.141
Respiratory Toxicity:	0.49

*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
ENC003045		0.525			D0Q0PR		0.313
ENC003373		0.396			D03VFL		0.271
ENC005410		0.386			D0K8KX		0.269
ENC002758		0.386			D07MGA		0.267
ENC002729		0.375			D04AIT		0.263
ENC000875		0.375			D02PMO		0.246
ENC003356		0.372			D0Z4XW		0.245
ENC003492		0.368			D06TJJ		0.244
ENC000884		0.367			D0AZ8C		0.243
ENC002489		0.367			D0W6DG		0.242

*Note: the compound similarity was calculated by RDKIT.