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	Sartorypyrone A
	Molecular Formula	C28H40O5
	IUPAC Name*	[(1S,3R)-3-[(3E,7E)-9-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate
	SMILES	CC1=CC(=C(C(=O)O1)C/C=C(\C)/CC/C=C(\C)/CC[C@@H]2C(=C)CC[C@@H](C2(C)C)OC(=O)C)O
	InChI	InChI=1S/C28H40O5/c1-18(11-14-23-25(30)17-21(4)32-27(23)31)9-8-10-19(2)12-15-24-20(3)13-16-26(28(24,6)7)33-22(5)29/h10-11,17,24,26,30H,3,8-9,12-16H2,1-2,4-7H3/b18-11+,19-10+/t24-,26+/m1/s1
	InChIKey	VDURTFXVMLMCFA-GISJPLNESA-N
	Synonyms	Sartorypyrone A; 1452396-10-9; [(1S,3R)-3-[(3E,7E)-9-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3,7-dimethylnona-3,7-dienyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate; rel-(+)-3-[(2E,6E)-9-[(1R,3S)-3-(acetyloxy)-2,2-dimethyl-6-methylenecyclohexyl]-3,7-dimethyl-2,6-nonadien-1-yl]-4-hydroxy-6-methyl-2H-pyran-2-one
	CAS	NA
	PubChem CID	72547199
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Terpene lactones Direct Parent: Diterpene lactones	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:	456.6	ALogp:	6.8
HBD:	1	HBA:	5
Rotatable Bonds:	10	Lipinski's rule of five:	Rejected
Polar Surface Area:	72.8	Aromatic Rings:	2
Heavy Atoms:	33	QED Weighted:	0.338

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.794	MDCK Permeability:	0.00003280
Pgp-inhibitor:	0.969	Pgp-substrate:	0.03
Human Intestinal Absorption (HIA):	0.013	20% Bioavailability (F20%):	0.771
30% Bioavailability (F30%):	0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.223	Plasma Protein Binding (PPB):	95.30%
Volume Distribution (VD):	0.172	Fu:	1.93%

ADMET: Metabolism

CYP1A2-inhibitor:	0.13	CYP1A2-substrate:	0.133
CYP2C19-inhibitor:	0.445	CYP2C19-substrate:	0.131
CYP2C9-inhibitor:	0.732	CYP2C9-substrate:	0.976
CYP2D6-inhibitor:	0.309	CYP2D6-substrate:	0.899
CYP3A4-inhibitor:	0.624	CYP3A4-substrate:	0.279

ADMET: Excretion

Clearance (CL):

2.762

Half-life (T1/2):

0.195

ADMET: Toxicity

hERG Blockers:	0.004	Human Hepatotoxicity (H-HT):	0.648
Drug-inuced Liver Injury (DILI):	0.492	AMES Toxicity:	0.005
Rat Oral Acute Toxicity:	0.004	Maximum Recommended Daily Dose:	0.96
Skin Sensitization:	0.654	Carcinogencity:	0.017
Eye Corrosion:	0.005	Eye Irritation:	0.055
Respiratory Toxicity:	0.592

*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
ENC004068		0.496			D03VFL		0.347
ENC006119		0.390			D09XWD		0.273
ENC003133		0.344			D04FBR		0.266
ENC005337		0.331			D05XQE		0.252
ENC003797		0.331			D0L7AS		0.244
ENC003495		0.327			D0Q0PR		0.238
ENC005341		0.325			D0X7XG		0.237
ENC005338		0.325			D0P1FO		0.234
ENC001464		0.321			D0H2MO		0.219
ENC005339		0.321			D0O1UZ		0.216

*Note: the compound similarity was calculated by RDKIT.