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	Ophiobolin I
	Molecular Formula	C25H36O3
	IUPAC Name*	(1'R,2S,3S,3'S,5R,7'R,8'E,11'R)-8'-(hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-6'-one
	SMILES	C[C@H]1C[C@@H](O[C@@]12CC[C@]3([C@H]2C/C=C(\[C@H]4[C@H](C3)C(=CC4=O)C)/CO)C)C=C(C)C
	InChI	InChI=1S/C25H36O3/c1-15(2)10-19-12-17(4)25(28-19)9-8-24(5)13-20-16(3)11-21(27)23(20)18(14-26)6-7-22(24)25/h6,10-11,17,19-20,22-23,26H,7-9,12-14H2,1-5H3/b18-6-/t17-,19-,20+,22+,23-,24+,25-/m0/s1
	InChIKey	PWHAYWTWJLFKJT-MUKMEUIDSA-N
	Synonyms	Ophiobolin I; 110013-85-9; CHEMBL469706
	CAS	NA
	PubChem CID	14035917
	ChEMBL ID	CHEMBL469706

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesterterpenoids Direct Parent: Ophiobolane sesterterpeno	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:	384.6	ALogp:	3.9
HBD:	1	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	46.5	Aromatic Rings:	4
Heavy Atoms:	28	QED Weighted:	0.653

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.75	MDCK Permeability:	0.00001920
Pgp-inhibitor:	0.973	Pgp-substrate:	0.011
Human Intestinal Absorption (HIA):	0.034	20% Bioavailability (F20%):	0.787
30% Bioavailability (F30%):	0.874

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.979	Plasma Protein Binding (PPB):	79.51%
Volume Distribution (VD):	2.169	Fu:	6.64%

ADMET: Metabolism

CYP1A2-inhibitor:	0.024	CYP1A2-substrate:	0.572
CYP2C19-inhibitor:	0.073	CYP2C19-substrate:	0.807
CYP2C9-inhibitor:	0.064	CYP2C9-substrate:	0.054
CYP2D6-inhibitor:	0.02	CYP2D6-substrate:	0.143
CYP3A4-inhibitor:	0.927	CYP3A4-substrate:	0.535

ADMET: Excretion

Clearance (CL):

14.925

Half-life (T1/2):

0.082

ADMET: Toxicity

hERG Blockers:	0.021	Human Hepatotoxicity (H-HT):	0.927
Drug-inuced Liver Injury (DILI):	0.276	AMES Toxicity:	0.029
Rat Oral Acute Toxicity:	0.367	Maximum Recommended Daily Dose:	0.827
Skin Sensitization:	0.821	Carcinogencity:	0.122
Eye Corrosion:	0.101	Eye Irritation:	0.112
Respiratory Toxicity:	0.967

*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
ENC004222		0.847			D0E9KA		0.282
ENC001559		0.576			D06AEO		0.276
ENC003209		0.554			D04SFH		0.261
ENC005803		0.525			D0D2TN		0.261
ENC005044		0.457			D0V2JK		0.258
ENC005045		0.444			D08PIQ		0.250
ENC005046		0.417			D0I2SD		0.250
ENC003251		0.398			D04GJN		0.250
ENC002982		0.387			D0W2EK		0.248
ENC002981		0.348			D0Y2YP		0.248

*Note: the compound similarity was calculated by RDKIT.