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	1,2-Dihydrohelvolic acid
	Molecular Formula	C33H46O8
	IUPAC Name*	(2Z)-2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-2,4,5,6,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
	SMILES	C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(CCC1=O)C)CC[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)C)OC(=O)C
	InChI	InChI=1S/C33H46O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,18,22,24-25,27-28H,9,11-16H2,1-8H3,(H,38,39)/b26-21-/t18-,22+,24+,25+,27-,28+,31-,32+,33-/m1/s1
	InChIKey	ADRQWLCLPUQFJM-OAJDADRGSA-N
	Synonyms	1,2-Dihydrohelvolic acid; MEGxm0_000012; CHEMBL4648976
	CAS	NA
	PubChem CID	23844015
	ChEMBL ID	CHEMBL4648976

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Steroids and steroid deri Subclass: Steroid esters Direct Parent: Steroid esters	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:	570.7	ALogp:	4.9
HBD:	1	HBA:	8
Rotatable Bonds:	8	Lipinski's rule of five:	Rejected
Polar Surface Area:	124.0	Aromatic Rings:	4
Heavy Atoms:	41	QED Weighted:	0.242

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.359	MDCK Permeability:	0.00003900
Pgp-inhibitor:	0.969	Pgp-substrate:	0.99
Human Intestinal Absorption (HIA):	0.328	20% Bioavailability (F20%):	0.025
30% Bioavailability (F30%):	0.914

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.951	Plasma Protein Binding (PPB):	94.12%
Volume Distribution (VD):	0.537	Fu:	8.85%

ADMET: Metabolism

CYP1A2-inhibitor:	0.006	CYP1A2-substrate:	0.072
CYP2C19-inhibitor:	0.01	CYP2C19-substrate:	0.499
CYP2C9-inhibitor:	0.019	CYP2C9-substrate:	0.064
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.043
CYP3A4-inhibitor:	0.223	CYP3A4-substrate:	0.253

ADMET: Excretion

Clearance (CL):

3.92

Half-life (T1/2):

0.264

ADMET: Toxicity

hERG Blockers:	0	Human Hepatotoxicity (H-HT):	0.243
Drug-inuced Liver Injury (DILI):	0.771	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.958	Maximum Recommended Daily Dose:	0.036
Skin Sensitization:	0.064	Carcinogencity:	0.516
Eye Corrosion:	0.966	Eye Irritation:	0.112
Respiratory Toxicity:	0.975

*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
ENC003848		0.905			D0X7XG		0.518
ENC005153		0.803			D0H2MO		0.275
ENC001480		0.787			D08BDT		0.270
ENC005487		0.768			D0X4RS		0.270
ENC003484		0.700			D09IEE		0.265
ENC003780		0.654			D0G7KJ		0.263
ENC005154		0.630			D01ZOG		0.256
ENC005236		0.630			D04SFH		0.255
ENC005155		0.625			D0X2LV		0.251
ENC001478		0.518			D09WYX		0.247

*Note: the compound similarity was calculated by RDKIT.