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	Helminthosporic acid
	Molecular Formula	C15H24O3
	IUPAC Name*	(1R,4R,5S,8S)-8-(hydroxymethyl)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6-carboxylic acid
	SMILES	CC1=C([C@H]2[C@H](CC[C@@]1([C@H]2CO)C)C(C)C)C(=O)O
	InChI	InChI=1S/C15H24O3/c1-8(2)10-5-6-15(4)9(3)12(14(17)18)13(10)11(15)7-16/h8,10-11,13,16H,5-7H2,1-4H3,(H,17,18)/t10-,11+,13+,15+/m1/s1
	InChIKey	RBCVCNVBAWEHLS-MPXAEWJHSA-N
	Synonyms	Helminthosporic acid; CHEMBL53386; (1R,4R,5S,8S)-8-(Hydroxymethyl)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6-carboxylic acid
	CAS	NA
	PubChem CID	14165721
	ChEMBL ID	CHEMBL53386

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesquiterpenoids Direct Parent: Sesquiterpenoids	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:	252.35	ALogp:	2.7
HBD:	2	HBA:	3
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	57.5	Aromatic Rings:	2
Heavy Atoms:	18	QED Weighted:	0.808

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.663	MDCK Permeability:	0.00001070
Pgp-inhibitor:	0.009	Pgp-substrate:	0.04
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.017
30% Bioavailability (F30%):	0.02

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.812	Plasma Protein Binding (PPB):	93.18%
Volume Distribution (VD):	0.4	Fu:	7.85%

ADMET: Metabolism

CYP1A2-inhibitor:	0.203	CYP1A2-substrate:	0.622
CYP2C19-inhibitor:	0.02	CYP2C19-substrate:	0.747
CYP2C9-inhibitor:	0.059	CYP2C9-substrate:	0.212
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.114
CYP3A4-inhibitor:	0.043	CYP3A4-substrate:	0.475

ADMET: Excretion

Clearance (CL):

3.879

Half-life (T1/2):

0.781

ADMET: Toxicity

hERG Blockers:	0.041	Human Hepatotoxicity (H-HT):	0.224
Drug-inuced Liver Injury (DILI):	0.874	AMES Toxicity:	0.009
Rat Oral Acute Toxicity:	0.719	Maximum Recommended Daily Dose:	0.013
Skin Sensitization:	0.348	Carcinogencity:	0.122
Eye Corrosion:	0.56	Eye Irritation:	0.931
Respiratory Toxicity:	0.956

*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
ENC001779		0.673			D04CSZ		0.267
ENC005679		0.549			D01CKY		0.247
ENC003555		0.541			D04GJN		0.223
ENC005686		0.493			D02IIW		0.222
ENC005680		0.479			D0IX6I		0.216
ENC003488		0.460			D0KR5B		0.216
ENC005687		0.451			D08PIQ		0.212
ENC005678		0.421			D0S8LV		0.211
ENC005682		0.398			D04SFH		0.211
ENC004664		0.382			D0I2SD		0.211

*Note: the compound similarity was calculated by RDKIT.