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	(-)-alpha-Himachalene
	Molecular Formula	C15H24
	IUPAC Name*	(4aS,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene
	SMILES	CC1=C[C@H]2[C@@H](CC1)C(=C)CCCC2(C)C
	InChI	InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14-/m0/s1
	InChIKey	ZJSIKVDEOWWVEH-KBPBESRZSA-N
	Synonyms	(-)-alpha-Himachalene; alpha-Himachalene; 3853-83-6; 1DB5J66V5P; CHEBI:49218; (-)-2,7(14)-himachaladiene; 1H-Benzocycloheptene, 2,4a,5,6,7,8,9,9a-octahydro-3,5,5-trimethyl-9-methylene-, (4aS,9ar)-; .alpha.-Himachalene; (4aS,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene; alpha-cis-Himachalene; 1H-Benzocycloheptene, 2,4a,5,6,7,8,9,9a-octahydro-3,5,5-trimethyl-9-methylene-, (4aS-cis)-; alpha-Himachalene, (-)-; UNII-1DB5J66V5P; himachal-4,11-diene; (1R,6S)-alpha-himachalene; .ALPHA.-CIS-HIMACHALENE; CHEMBL3120652; DTXSID30191859; (-)-.ALPHA.-HIMACHALENE; .ALPHA.-HIMACHALENE, (-)-; LMPR0103480001; Q27121538; (4aS,9aR)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene; (4aS,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene
	CAS	3853-83-6
	PubChem CID	11830551
	ChEMBL ID	CHEMBL3120652

*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: Himachalane and lippifoli	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:	4.5
HBD:	0	HBA:	0
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	0.0	Aromatic Rings:	2
Heavy Atoms:	15	QED Weighted:	0.478

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.587	MDCK Permeability:	0.00001370
Pgp-inhibitor:	0.875	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.882
30% Bioavailability (F30%):	0.117

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.045	Plasma Protein Binding (PPB):	93.77%
Volume Distribution (VD):	2.475	Fu:	5.21%

ADMET: Metabolism

CYP1A2-inhibitor:	0.552	CYP1A2-substrate:	0.722
CYP2C19-inhibitor:	0.42	CYP2C19-substrate:	0.906
CYP2C9-inhibitor:	0.459	CYP2C9-substrate:	0.845
CYP2D6-inhibitor:	0.032	CYP2D6-substrate:	0.734
CYP3A4-inhibitor:	0.275	CYP3A4-substrate:	0.311

ADMET: Excretion

Clearance (CL):

3.735

Half-life (T1/2):

0.157

ADMET: Toxicity

hERG Blockers:	0.01	Human Hepatotoxicity (H-HT):	0.338
Drug-inuced Liver Injury (DILI):	0.213	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.03	Maximum Recommended Daily Dose:	0.116
Skin Sensitization:	0.077	Carcinogencity:	0.038
Eye Corrosion:	0.327	Eye Irritation:	0.935
Respiratory Toxicity:	0.054

*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
ENC001316		0.577			D0F2AK		0.256
ENC001663		0.519			D04ATM		0.250
ENC001565		0.519			D0A2AJ		0.247
ENC001563		0.519			D0Z1XD		0.244
ENC001826		0.519			D0D2VS		0.244
ENC001630		0.519			D02KIU		0.241
ENC000800		0.464			D00YWP		0.241
ENC002227		0.464			D04GJN		0.239
ENC002652		0.439			D0V2JK		0.237
ENC000588		0.390			D0P1FO		0.235

*Note: the compound similarity was calculated by RDKIT.