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	3alpha-hydroxy-3,5-dihydromonacolin L acid
	Molecular Formula	C19H32O5
	IUPAC Name*	(3R,5R)-7-[(1R,2R,3S,6R,8aR)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
	SMILES	C[C@@H]1CC[C@@H]2[C@H]([C@H]([C@@H](C=C2C1)O)C)CC[C@H](C[C@H](CC(=O)O)O)O
	InChI	InChI=1S/C19H32O5/c1-11-3-5-17-13(7-11)8-18(22)12(2)16(17)6-4-14(20)9-15(21)10-19(23)24/h8,11-12,14-18,20-22H,3-7,9-10H2,1-2H3,(H,23,24)/t11-,12-,14-,15-,16+,17+,18-/m1/s1
	InChIKey	MRKCPMGQBNMKTA-GBRHIFDWSA-N
	Synonyms	3alpha-hydroxy-3,5-dihydromonacolin L acid; 113855-37-1; 3alpha-Hydroxy-3,5-dihydromonacolin L; 3-Hydroxy-3,5-dihydromonacolin L; 3-ADML; (3r,5r)-3,5-dihydroxy-7-[(1r,2r,3s,6r,8ar)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]heptanoic acid; (3R,5R)-7-[(1R,2R,3S,6R,8aR)-3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid; CHEBI:82972; DTXSID00921221; C20852; Q27156514; (3R,5R)-7-[(1R,2R,3S,6R,8aR)-3-Hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate; (3R,5R)-7-[[(1R)-1,2,3,5,6,7,8,8abeta-Octahydro-3alpha-hydroxy-2beta,6alpha-dimethylnaphthalen]-1beta-yl]-3,5-dihydroxyheptanoic acid; 3,5-dihydroxy-7-(3-hydroxy-2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl)heptanoic acid
	CAS	113855-37-1
	PubChem CID	195046
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Hydroxy acids and derivat Subclass: Medium-chain hydroxy acid Direct Parent: Medium-chain hydroxy acid	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:	340.5	ALogp:	1.9
HBD:	4	HBA:	5
Rotatable Bonds:	7	Lipinski's rule of five:	Accepted
Polar Surface Area:	98.0	Aromatic Rings:	2
Heavy Atoms:	24	QED Weighted:	0.534

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.607	MDCK Permeability:	0.00004440
Pgp-inhibitor:	0.001	Pgp-substrate:	0.999
Human Intestinal Absorption (HIA):	0.064	20% Bioavailability (F20%):	0.891
30% Bioavailability (F30%):	0.985

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.095	Plasma Protein Binding (PPB):	82.83%
Volume Distribution (VD):	0.393	Fu:	10.08%

ADMET: Metabolism

CYP1A2-inhibitor:	0.022	CYP1A2-substrate:	0.104
CYP2C19-inhibitor:	0.015	CYP2C19-substrate:	0.832
CYP2C9-inhibitor:	0.015	CYP2C9-substrate:	0.969
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.092
CYP3A4-inhibitor:	0.012	CYP3A4-substrate:	0.109

ADMET: Excretion

Clearance (CL):

7.243

Half-life (T1/2):

0.904

ADMET: Toxicity

hERG Blockers:	0.015	Human Hepatotoxicity (H-HT):	0.611
Drug-inuced Liver Injury (DILI):	0.556	AMES Toxicity:	0.005
Rat Oral Acute Toxicity:	0.294	Maximum Recommended Daily Dose:	0.973
Skin Sensitization:	0.184	Carcinogencity:	0.277
Eye Corrosion:	0.004	Eye Irritation:	0.186
Respiratory Toxicity:	0.894

*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
ENC006008		0.472			D02RQU		0.431
ENC001102		0.412			D01WUA		0.286
ENC006006		0.342			D05ZTH		0.245
ENC002332		0.270			D0C6NM		0.236
ENC004385		0.269			D0N3NO		0.230
ENC004384		0.269			D06WTZ		0.229
ENC004701		0.256			D0V0IX		0.227
ENC005834		0.255			D0M4WA		0.225
ENC004295		0.248			D0OR2L		0.220
ENC005891		0.242			D0I4DQ		0.218

*Note: the compound similarity was calculated by RDKIT.