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	(-)-Altenuene
	Molecular Formula	C15H16O6
	IUPAC Name*	(2R,3R,4aR)-2,3,7-trihydroxy-9-methoxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
	SMILES	C[C@@]12C[C@H]([C@@H](C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)O
	InChI	InChI=1S/C15H16O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,10,12,16-18H,6H2,1-2H3/t10-,12-,15-/m1/s1
	InChIKey	MMHTXEATDNFMMY-IXPVHAAZSA-N
	Synonyms	(-)-Altenuene; 889101-41-1; (2R,3R,4aR)-2,3,7-trihydroxy-9-methoxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one; (2R,3R,4aR)-2,3,4,4a-Tetrahydro-2,3,7-trihydroxy-9-methoxy-4a-methyl-6H-dibenzo[b,d]pyran-6-one; (2R,3R,4aR)-2,3,7-trihydroxy-9-methoxy-4a-methyl-2H,3H,4H,4aH,6H-benzo[c]chromen-6-one; (+/-)-Altenuene; CHEBI:144317; ZINC13312093; BA162707; (+/-)-Altenuene 10 microg/mL in Acetonitrile; (2R,3R,4aR)-2,3,7-trihydroxy-9-methoxy-4a-methyl-2,3,4,4a-tetrahydro-6H-benzo[c]chromen-6-one; (2R,3R,4aR)-2,3,7-trihydroxy-9-methoxy-4a-methyl-2,3,4,4a-tetrahydro-6H-dibenzo[b,d]pyran-6-one; 2,3,4,4a-Tetrahydro-2beta,3alpha,7-trihydroxy-9-methoxy-4aalpha-methyl-6H-dibenzo[b,d]pyran-6-one
	CAS	29752-43-0
	PubChem CID	11645000
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzopyrans Subclass: 2-benzopyrans Direct Parent: 2-benzopyrans	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:	292.28	ALogp:	0.7
HBD:	3	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	96.2	Aromatic Rings:	3
Heavy Atoms:	21	QED Weighted:	0.674

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.809	MDCK Permeability:	0.00000657
Pgp-inhibitor:	0.004	Pgp-substrate:	0.363
Human Intestinal Absorption (HIA):	0.089	20% Bioavailability (F20%):	0.017
30% Bioavailability (F30%):	0.367

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.629	Plasma Protein Binding (PPB):	72.09%
Volume Distribution (VD):	0.341	Fu:	32.26%

ADMET: Metabolism

CYP1A2-inhibitor:	0.032	CYP1A2-substrate:	0.537
CYP2C19-inhibitor:	0.08	CYP2C19-substrate:	0.845
CYP2C9-inhibitor:	0.065	CYP2C9-substrate:	0.734
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.35
CYP3A4-inhibitor:	0.048	CYP3A4-substrate:	0.351

ADMET: Excretion

Clearance (CL):

5.386

Half-life (T1/2):

0.76

ADMET: Toxicity

hERG Blockers:	0.013	Human Hepatotoxicity (H-HT):	0.12
Drug-inuced Liver Injury (DILI):	0.288	AMES Toxicity:	0.358
Rat Oral Acute Toxicity:	0.561	Maximum Recommended Daily Dose:	0.935
Skin Sensitization:	0.291	Carcinogencity:	0.06
Eye Corrosion:	0.003	Eye Irritation:	0.355
Respiratory Toxicity:	0.626

*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
ENC000971		1.000			D07MGA		0.297
ENC004851		1.000			D0J4IX		0.240
ENC004819		1.000			D0P1FO		0.235
ENC006131		1.000			D0I9HF		0.232
ENC006132		1.000			D04UTT		0.227
ENC006071		0.773			D06GCK		0.223
ENC003769		0.718			D01XWG		0.221
ENC003974		0.718			D0AZ8C		0.220
ENC003686		0.718			D0C1SF		0.220
ENC004850		0.718			D08CCE		0.219

*Note: the compound similarity was calculated by RDKIT.