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	(+)-Aristolochene
	Molecular Formula	C15H24
	IUPAC Name*	(4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
	SMILES	C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(=C)C
	InChI	InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1
	InChIKey	YONHOSLUBQJXPR-KCQAQPDRSA-N
	Synonyms	(+)-Aristolochene; aristolochene; 123408-96-8; (1S,7S,8aR)-aristolochene; Aristolochene, (+)-; 459BG6ZY5H; (4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene; (1S,7S,8aR)-1,2,3,4,6,7,8,8a-Octahydro-1,8a-dimethyl-7-(1-methylethenyl)naphthalene; Naphthalene, 1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1S,7S,8aR)-; (4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene 7betaH-eremophila-9,11-diene; 4,5-di-epi-Aristoloshene; UNII-459BG6ZY5H; 7betaH-eremophila-9,11-diene; CHEBI:43445; DTXSID90349637; LMPR0103270003; C02004; Q3622703; (4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene; NAPHTHALENE, 1,2,3,4,6,7,8,8A-OCTAHYDRO-1,8A-DIMETHYL-7-(1-METHYLETHENYL)-, (1S-(1.ALPHA.,7.BETA.,8A.ALPHA.))-; Naphthalene, 1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1S-(1alpha,7beta,8aalpha))-
	CAS	123408-96-8
	PubChem CID	656496
	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: Sesquiterpenoids Direct Parent: Eremophilane, 8,9-secoere	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:	204.35	ALogp:	5.2
HBD:	0	HBA:	0
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	2
Heavy Atoms:	15	QED Weighted:	0.518

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.447	MDCK Permeability:	0.00001410
Pgp-inhibitor:	0.894	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.975
30% Bioavailability (F30%):	0.511

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.608	Plasma Protein Binding (PPB):	82.47%
Volume Distribution (VD):	2.856	Fu:	11.42%

ADMET: Metabolism

CYP1A2-inhibitor:	0.615	CYP1A2-substrate:	0.718
CYP2C19-inhibitor:	0.342	CYP2C19-substrate:	0.872
CYP2C9-inhibitor:	0.259	CYP2C9-substrate:	0.702
CYP2D6-inhibitor:	0.323	CYP2D6-substrate:	0.897
CYP3A4-inhibitor:	0.745	CYP3A4-substrate:	0.272

ADMET: Excretion

Clearance (CL):

9.336

Half-life (T1/2):

0.098

ADMET: Toxicity

hERG Blockers:	0.02	Human Hepatotoxicity (H-HT):	0.492
Drug-inuced Liver Injury (DILI):	0.146	AMES Toxicity:	0.013
Rat Oral Acute Toxicity:	0.019	Maximum Recommended Daily Dose:	0.916
Skin Sensitization:	0.791	Carcinogencity:	0.864
Eye Corrosion:	0.778	Eye Irritation:	0.924
Respiratory Toxicity:	0.869

*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
ENC001829		1.000			D0B4RU		0.265
ENC001832		0.673			D0K0EK		0.250
ENC001078		0.554			D04SFH		0.239
ENC005062		0.475			D07BSQ		0.235
ENC001183		0.439			D0I2SD		0.225
ENC000965		0.424			D0F1UL		0.221
ENC000555		0.417			D06CNP		0.216
ENC005063		0.391			D0Z1XD		0.214
ENC005064		0.391			D0D2TN		0.213
ENC001836		0.390			D04GJN		0.211

*Note: the compound similarity was calculated by RDKIT.