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	Penicisteroid A
	Molecular Formula	C30H50O6
	IUPAC Name*	[(3S,5S,6S,7R,8S,9S,10S,11S,13S,14S,16S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,6,7,11-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
	SMILES	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1[C@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@H]([C@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)O)C)OC(=O)C
	InChI	InChI=1S/C30H50O6/c1-15(2)16(3)8-9-17(4)25-23(36-18(5)31)13-20-24-26(22(33)14-30(20,25)7)29(6)11-10-19(32)12-21(29)27(34)28(24)35/h8-9,15-17,19-28,32-35H,10-14H2,1-7H3/b9-8+/t16-,17+,19-,20-,21+,22-,23-,24-,25-,26-,27-,28+,29-,30-/m0/s1
	InChIKey	VXYHQHOVSPABTG-KJYRXAALSA-N
	Synonyms	Penicisteroid A; CHEMBL1770666
	CAS	NA
	PubChem CID	54581889
	ChEMBL ID	CHEMBL1770666

*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: Ergostane steroids Direct Parent: Ergosterols and derivativ	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:	506.7	ALogp:	4.4
HBD:	4	HBA:	6
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	107.0	Aromatic Rings:	4
Heavy Atoms:	36	QED Weighted:	0.321

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.074	MDCK Permeability:	0.00010263
Pgp-inhibitor:	0.994	Pgp-substrate:	0.996
Human Intestinal Absorption (HIA):	0.794	20% Bioavailability (F20%):	0.015
30% Bioavailability (F30%):	0.948

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.429	Plasma Protein Binding (PPB):	82.89%
Volume Distribution (VD):	0.806	Fu:	4.68%

ADMET: Metabolism

CYP1A2-inhibitor:	0.02	CYP1A2-substrate:	0.147
CYP2C19-inhibitor:	0.007	CYP2C19-substrate:	0.857
CYP2C9-inhibitor:	0.015	CYP2C9-substrate:	0.027
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.049
CYP3A4-inhibitor:	0.308	CYP3A4-substrate:	0.493

ADMET: Excretion

Clearance (CL):

3.559

Half-life (T1/2):

0.61

ADMET: Toxicity

hERG Blockers:	0.198	Human Hepatotoxicity (H-HT):	0.301
Drug-inuced Liver Injury (DILI):	0.05	AMES Toxicity:	0.014
Rat Oral Acute Toxicity:	0.757	Maximum Recommended Daily Dose:	0.882
Skin Sensitization:	0.274	Carcinogencity:	0.076
Eye Corrosion:	0.007	Eye Irritation:	0.013
Respiratory Toxicity:	0.971

*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
ENC002021		0.778			D0OR2L		0.357
ENC003779		0.635			D0M4WA		0.338
ENC005209		0.406			D0G3SH		0.331
ENC004735		0.386			D03ZTE		0.331
ENC001984		0.385			D0G5CF		0.319
ENC004804		0.385			D0G8OC		0.304
ENC005438		0.385			D0X7XG		0.300
ENC004757		0.385			D06JPB		0.285
ENC001558		0.375			D00VZZ		0.280
ENC004758		0.375			D04SFH		0.271

*Note: the compound similarity was calculated by RDKIT.