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 Q
	Molecular Formula	C25H36O4
	IUPAC Name*	(1R,3S,7R,8E,11S,12R)-12-[(Z,2S,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
	SMILES	CC1=CC(=O)[C@@H]/2[C@@H]1C[C@]3(CC[C@@H]([C@@H]3C/C=C2/C=O)[C@@H](C)/C=C\[C@@H](C(C)(C)O)O)C
	InChI	InChI=1S/C25H36O4/c1-15(6-9-22(28)24(3,4)29)18-10-11-25(5)13-19-16(2)12-21(27)23(19)17(14-26)7-8-20(18)25/h6-7,9,12,14-15,18-20,22-23,28-29H,8,10-11,13H2,1-5H3/b9-6-,17-7-/t15-,18+,19+,20-,22-,23-,25+/m0/s1
	InChIKey	ZCYAUPOUCSSQGA-WBBAMFPJSA-N
	Synonyms	CHEMBL4550481; Ophiobolin Q; BDBM50523063
	CAS	NA
	PubChem CID	73386894
	ChEMBL ID	CHEMBL4550481

*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:	400.5	ALogp:	3.3
HBD:	2	HBA:	4
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	74.6	Aromatic Rings:	3
Heavy Atoms:	29	QED Weighted:	0.52

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.747	MDCK Permeability:	0.00002820
Pgp-inhibitor:	0.111	Pgp-substrate:	0.947
Human Intestinal Absorption (HIA):	0.878	20% Bioavailability (F20%):	0.992
30% Bioavailability (F30%):	0.073

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.4	Plasma Protein Binding (PPB):	83.30%
Volume Distribution (VD):	1.064	Fu:	5.61%

ADMET: Metabolism

CYP1A2-inhibitor:	0.016	CYP1A2-substrate:	0.158
CYP2C19-inhibitor:	0.03	CYP2C19-substrate:	0.796
CYP2C9-inhibitor:	0.075	CYP2C9-substrate:	0.352
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.105
CYP3A4-inhibitor:	0.755	CYP3A4-substrate:	0.642

ADMET: Excretion

Clearance (CL):

6.123

Half-life (T1/2):

0.477

ADMET: Toxicity

hERG Blockers:	0.011	Human Hepatotoxicity (H-HT):	0.145
Drug-inuced Liver Injury (DILI):	0.299	AMES Toxicity:	0.049
Rat Oral Acute Toxicity:	0.903	Maximum Recommended Daily Dose:	0.958
Skin Sensitization:	0.822	Carcinogencity:	0.529
Eye Corrosion:	0.055	Eye Irritation:	0.02
Respiratory Toxicity:	0.987

*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
ENC003777		0.828			D0N1TP		0.290
ENC003251		0.708			D0G5CF		0.250
ENC003687		0.594			D02ZGI		0.240
ENC005803		0.583			D0G8OC		0.234
ENC002982		0.582			D06JPB		0.234
ENC005044		0.571			D06AEO		0.231
ENC005045		0.524			D0P0HT		0.230
ENC002000		0.495			D01QUS		0.229
ENC003783		0.495			D04GJN		0.227
ENC005046		0.413			D0V2JK		0.226

*Note: the compound similarity was calculated by RDKIT.