Natural Product: ENC002227

NPs Basic Information

Download MOL File
Name
(1S,4aS,8aR)-1-isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene
Molecular Formula C15H24
IUPAC Name*
(1S,4aS,8aR)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
SMILES
CC1=C[C@@H]2[C@H](CC1)C(=C)CC[C@H]2C(C)C
InChI
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15-/m0/s1
InChIKey
WRHGORWNJGOVQY-ZNMIVQPWSA-N
Synonyms
gamma-Muurolene; (+)-gamma-muurolene; (1S,4aS,8aR)-1-isopropyl-7-methyl-4-methylene-1,2,3,4,4a,5,6,8a-octahydronaphthalene; (1S,4aS,8aR)-7-methyl-4-methylene-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalene; (?)-gamma-Muurolene; 24268-39-1; CHEBI:64798; DTXSID401017737; C20273; Q27133437; (1S,4aS,8aR)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CAS 24268-39-1
PubChem CID 12313020
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: 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: 204.35 ALogp: 4.3
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: 0.524

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.446 MDCK Permeability: 0.00001760
Pgp-inhibitor: 0.023 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.993
30% Bioavailability (F30%): 0.593

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.496 Plasma Protein Binding (PPB): 94.60%
Volume Distribution (VD): 3.408 Fu: 4.73%

ADMET: Metabolism

CYP1A2-inhibitor: 0.885 CYP1A2-substrate: 0.419
CYP2C19-inhibitor: 0.496 CYP2C19-substrate: 0.845
CYP2C9-inhibitor: 0.654 CYP2C9-substrate: 0.228
CYP2D6-inhibitor: 0.025 CYP2D6-substrate: 0.199
CYP3A4-inhibitor: 0.25 CYP3A4-substrate: 0.361

ADMET: Excretion

Clearance (CL): 9.749 Half-life (T1/2): 0.06

ADMET: Toxicity

hERG Blockers: 0.099 Human Hepatotoxicity (H-HT): 0.269
Drug-inuced Liver Injury (DILI): 0.687 AMES Toxicity: 0.05
Rat Oral Acute Toxicity: 0.403 Maximum Recommended Daily Dose: 0.097
Skin Sensitization: 0.175 Carcinogencity: 0.809
Eye Corrosion: 0.257 Eye Irritation: 0.534
Respiratory Toxicity: 0.803
*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
ENC000800 1.000 D04CSZ 0.321
ENC004008 0.673 D02KIU 0.227
ENC002224 0.577 D0V2JK 0.223
ENC002017 0.527 D04ATM 0.222
ENC000762 0.489 D0K5WS 0.214
ENC002199 0.464 D0A2AJ 0.213
ENC000339 0.464 D04GJN 0.211
ENC004007 0.435 D06JPB 0.210
ENC001817 0.414 D00YWP 0.210
ENC002553 0.414 D0O1UZ 0.209
*Note: the compound similarity was calculated by RDKIT.