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 A
	Molecular Formula	C25H36O4
	IUPAC Name*	(1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde
	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)O)/C=O)C)C=C(C)C
	InChI	InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22+,23+,24+,25-/m0/s1
	InChIKey	MWYYLZRWWNBROW-BDZRSQQBSA-N
	Synonyms	Ophiobolin A; Cochliobolin A; 4611-05-6; Cochliobolin; Ophiobolin; CHEBI:7777; (1'R,2S,3S,3'S,4'R,5R,7'S,8'E,11'R)-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-8'-carbaldehyde; NSC-114340; NSC 114340; CHEMBL522808; SCHEMBL1959293; DTXSID301017596; Ophiobolin A, >=95% (HPLC); HY-N6781; HB0474; Ophiobola-7,19-dien-25-al, 14,18-epoxy-3-hydroxy-5-oxo-, (18R)-; LMPR0105050001; Spiro(dicyclopenta(a,d)cyclooctene-3(2H),2'(3'H)-furan)-6-carboxaldehyde, 1,3a,4,4',5',6a,7,8,9a,10,10a-dodecahydro-9-hydroxy-3',9,10a-trimethyl-5'-(2-methyl-1-propenyl)-7-oxo-, (2'S,3'S,3aR,5'R,6aS,9R,9aS,10aR)-; CS-0093830; C09145; Q27107581; (18R)-14,18-epoxy-3-hydroxy-5-oxoophiobola-7,19-dien-25-al; (18R)-3-hydroxy-5-oxo-14,18-epoxyophiobola-7,19-dien-25-al; (2'S,3'S,3aR,5'R,6aS,9R,9aS,10aR)-1,3a,4,4',5',6a,7,8,9,9a,10,10a- dodecahydro-9-hydroxy-3',9,10a-trimethyl-5'-(2-methylpropen-1-yl)-7- oxospiro[dicyclopenta[a,d]cyclooctene-3(2H),2'(3'H)-furan]-6-carbaldehyde
	CAS	4611-05-6
	PubChem CID	5281387
	ChEMBL ID	CHEMBL522808

*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:	3.5
HBD:	1	HBA:	4
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	63.6	Aromatic Rings:	4
Heavy Atoms:	29	QED Weighted:	0.527

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.743	MDCK Permeability:	0.00002020
Pgp-inhibitor:	0.984	Pgp-substrate:	0.018
Human Intestinal Absorption (HIA):	0.025	20% Bioavailability (F20%):	0.333
30% Bioavailability (F30%):	0.295

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.039	Plasma Protein Binding (PPB):	92.46%
Volume Distribution (VD):	2.212	Fu:	4.06%

ADMET: Metabolism

CYP1A2-inhibitor:	0.053	CYP1A2-substrate:	0.572
CYP2C19-inhibitor:	0.538	CYP2C19-substrate:	0.74
CYP2C9-inhibitor:	0.343	CYP2C9-substrate:	0.059
CYP2D6-inhibitor:	0.09	CYP2D6-substrate:	0.064
CYP3A4-inhibitor:	0.802	CYP3A4-substrate:	0.478

ADMET: Excretion

Clearance (CL):

5.361

Half-life (T1/2):

0.112

ADMET: Toxicity

hERG Blockers:	0.415	Human Hepatotoxicity (H-HT):	0.935
Drug-inuced Liver Injury (DILI):	0.438	AMES Toxicity:	0.13
Rat Oral Acute Toxicity:	0.056	Maximum Recommended Daily Dose:	0.955
Skin Sensitization:	0.935	Carcinogencity:	0.251
Eye Corrosion:	0.034	Eye Irritation:	0.111
Respiratory Toxicity:	0.977

*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
ENC003209		0.656			D0I2SD		0.301
ENC002271		0.576			D04SFH		0.289
ENC003783		0.535			D06AEO		0.271
ENC002000		0.535			D0P0HT		0.269
ENC004222		0.486			D04GJN		0.267
ENC003687		0.446			D0D2TN		0.267
ENC003251		0.354			D0I5DS		0.256
ENC002983		0.350			D08PIQ		0.256
ENC002982		0.345			D0B4RU		0.254
ENC005882		0.318			D0X4RS		0.254

*Note: the compound similarity was calculated by RDKIT.