Natural Product: ENC002141

NPs Basic Information

Download MOL File
Name
Sclarene
Molecular Formula C20H32
IUPAC Name*
(4aS,8S,8aS)-4,4,8a-trimethyl-7-methylidene-8-(3-methylidenepent-4-enyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene
SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CCC(=C)C=C)(C)C
InChI
InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,17-18H,1-3,8-14H2,4-6H3/t17-,18-,20+/m0/s1
InChIKey
KYLKKZSVPLUGCC-CMKODMSKSA-N
Synonyms
Sclarene; (+)-sclarene; Iso-biformene; labda-8(17),13(16),14-triene; 511-02-4; Sclaren; 95E3AV9Y7E; Delta(8,17.13,16.14)-labdatriene; (4aS,5S,8aS)-1,1,4a-trimethyl-6-methylene-5-(3-methylenepent-4-en-1-yl)decahydronaphthalene; Naphthalene, decahydro-1,1,4a-trimethyl-6-methylene-5-(3-methylene-4-penten-1-yl)-, (4aS,5S,8aS)-; UNII-95E3AV9Y7E; CHEBI:64281; DTXSID301046577; (4aS,8S,8aS)-4,4,8a-trimethyl-7-methylidene-8-(3-methylidenepent-4-enyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CAS 511-02-4
PubChem CID 11323257
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: Diterpenoids
          • Direct Parent: Diterpenoids

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: 272.5 ALogp: 7.5
HBD: 0 HBA: 0
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 20 QED Weighted: 0.416

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.564 MDCK Permeability: 0.00000941
Pgp-inhibitor: 0.94 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.127
30% Bioavailability (F30%): 0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.142 Plasma Protein Binding (PPB): 85.50%
Volume Distribution (VD): 2.365 Fu: 10.01%

ADMET: Metabolism

CYP1A2-inhibitor: 0.291 CYP1A2-substrate: 0.183
CYP2C19-inhibitor: 0.271 CYP2C19-substrate: 0.844
CYP2C9-inhibitor: 0.513 CYP2C9-substrate: 0.312
CYP2D6-inhibitor: 0.024 CYP2D6-substrate: 0.774
CYP3A4-inhibitor: 0.334 CYP3A4-substrate: 0.363

ADMET: Excretion

Clearance (CL): 8.347 Half-life (T1/2): 0.04

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.139
Drug-inuced Liver Injury (DILI): 0.748 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.438 Maximum Recommended Daily Dose: 0.886
Skin Sensitization: 0.904 Carcinogencity: 0.759
Eye Corrosion: 0.824 Eye Irritation: 0.844
Respiratory Toxicity: 0.963
*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
ENC000956 0.644 D04VIS 0.326
ENC001844 0.513 D0S0NK 0.310
ENC002543 0.462 D01CKY 0.230
ENC003214 0.459 D0K5WS 0.222
ENC003143 0.446 D0H1QY 0.221
ENC001070 0.434 D02VPX 0.218
ENC003102 0.429 D07BSQ 0.216
ENC000946 0.418 D0F1UL 0.216
ENC003145 0.392 D0T2PL 0.214
ENC002923 0.384 D08SVH 0.214
*Note: the compound similarity was calculated by RDKIT.