Natural Product: ENC001834

NPs Basic Information

Download MOL File
Name
1H-Cyclopropa[a]naphthalene, 1a,2,3,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, (1aR,7R,7aR,7bS)-(+)-
Molecular Formula C15H24
IUPAC Name*
(7S,7aS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene
SMILES
C[C@H]1CCC=C2[C@@]1(C3C(C3(C)C)CC2)C
InChI
InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h7,10,12-13H,5-6,8-9H2,1-4H3/t10-,12?,13?,15+/m0/s1
InChIKey
MBIPADCEHSKJDQ-LAKVINJISA-N
Synonyms
1H-Cyclopropa[a]naphthalene, 1a,2,3,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, (1aR,7R,7aR,7bS)-(+)-; .beta.-Gurjunene; 1H-Cyclopropa[a]naphthalene, 1a,2,3,5,6,7,7a,7b-octahydro-1,1,7,7a-tetramethyl-, [1aR-(1a.alpha.,7.alpha.,7a.alpha.,7b.alpha.)]-; .delta.1(10)-Aristolene; .delta.-Aristol-1(10)-ene; 1(10)-Aristolene, (+)-; (+)-.delta.1(10)-Aristolene; (1aR,7R,7aR,7bS)-1,1,7,7a-Tetramethyl-1a,2,3,5,6,7,7a,7b-octahydro-1H-cyclopropa[a]naphthalene; (7S,7aS)-1,1,7,7a-tetramethyl-2,3,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene
CAS NA
PubChem CID 6432176
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: Aristolane sesquiterpenoi

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: 4.7
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 3
Heavy Atoms: 15 QED Weighted: 0.491

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.444 MDCK Permeability: 0.00001920
Pgp-inhibitor: 0.292 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.849
30% Bioavailability (F30%): 0.151

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.414 Plasma Protein Binding (PPB): 94.29%
Volume Distribution (VD): 2.884 Fu: 6.04%

ADMET: Metabolism

CYP1A2-inhibitor: 0.527 CYP1A2-substrate: 0.41
CYP2C19-inhibitor: 0.491 CYP2C19-substrate: 0.906
CYP2C9-inhibitor: 0.508 CYP2C9-substrate: 0.573
CYP2D6-inhibitor: 0.061 CYP2D6-substrate: 0.563
CYP3A4-inhibitor: 0.505 CYP3A4-substrate: 0.327

ADMET: Excretion

Clearance (CL): 15.443 Half-life (T1/2): 0.036

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.244
Drug-inuced Liver Injury (DILI): 0.095 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.24 Maximum Recommended Daily Dose: 0.774
Skin Sensitization: 0.153 Carcinogencity: 0.305
Eye Corrosion: 0.803 Eye Irritation: 0.457
Respiratory Toxicity: 0.961
*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
ENC001183 0.673 D0L2LS 0.293
ENC000949 0.474 D0Z1XD 0.291
ENC001924 0.439 D0K0EK 0.282
ENC001832 0.439 D0D2TN 0.281
ENC001831 0.390 D0V8HA 0.281
ENC003215 0.367 D0C7JF 0.272
ENC002652 0.367 D06XMU 0.266
ENC003477 0.355 D07BSQ 0.265
ENC002256 0.355 D0G8BV 0.265
ENC003095 0.349 D07DVK 0.261
*Note: the compound similarity was calculated by RDKIT.