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	25-hydroxyophiobolin I
	Molecular Formula	C25H36O4
	IUPAC Name*	(1'R,2S,3S,3'S,5R,7'R,8'E,11'R)-8'-(hydroxymethyl)-5-[(Z)-3-hydroxy-2-methylprop-1-enyl]-1',3,4'-trimethylspiro[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)\CO
	InChI	InChI=1S/C25H36O4/c1-15(13-26)9-19-11-17(3)25(29-19)8-7-24(4)12-20-16(2)10-21(28)23(20)18(14-27)5-6-22(24)25/h5,9-10,17,19-20,22-23,26-27H,6-8,11-14H2,1-4H3/b15-9-,18-5-/t17-,19-,20+,22+,23-,24+,25-/m0/s1
	InChIKey	AQGWDSZHWQWPPZ-LYDXBNIFSA-N
	Synonyms	25-hydroxyophiobolin I
	CAS	NA
	PubChem CID	146684977
	ChEMBL ID	NA

*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:	2.7
HBD:	2	HBA:	4
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	66.8	Aromatic Rings:	4
Heavy Atoms:	29	QED Weighted:	0.679

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.703	MDCK Permeability:	0.00001690
Pgp-inhibitor:	0.254	Pgp-substrate:	0.036
Human Intestinal Absorption (HIA):	0.173	20% Bioavailability (F20%):	0.794
30% Bioavailability (F30%):	0.074

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.852	Plasma Protein Binding (PPB):	64.34%
Volume Distribution (VD):	1.99	Fu:	20.57%

ADMET: Metabolism

CYP1A2-inhibitor:	0.011	CYP1A2-substrate:	0.395
CYP2C19-inhibitor:	0.023	CYP2C19-substrate:	0.652
CYP2C9-inhibitor:	0.016	CYP2C9-substrate:	0.055
CYP2D6-inhibitor:	0.008	CYP2D6-substrate:	0.22
CYP3A4-inhibitor:	0.93	CYP3A4-substrate:	0.482

ADMET: Excretion

Clearance (CL):

10.449

Half-life (T1/2):

0.565

ADMET: Toxicity

hERG Blockers:	0.021	Human Hepatotoxicity (H-HT):	0.663
Drug-inuced Liver Injury (DILI):	0.431	AMES Toxicity:	0.018
Rat Oral Acute Toxicity:	0.482	Maximum Recommended Daily Dose:	0.889
Skin Sensitization:	0.893	Carcinogencity:	0.285
Eye Corrosion:	0.145	Eye Irritation:	0.115
Respiratory Toxicity:	0.966

*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
ENC002271		0.847			D0E9KA		0.276
ENC001559		0.486			D06AEO		0.269
ENC003209		0.468			D08PIQ		0.264
ENC005803		0.467			D0Y2YP		0.262
ENC005044		0.458			D02JNM		0.256
ENC005045		0.432			D04SFH		0.254
ENC005046		0.418			D0I5DS		0.254
ENC002982		0.365			D0CZ1Q		0.254
ENC003251		0.351			D0C8HR		0.252
ENC002981		0.339			D0IT2G		0.250

*Note: the compound similarity was calculated by RDKIT.