Natural Product: ENC000956

NPs Basic Information

Download MOL File
Name
Albicanol
Molecular Formula C15H26O
IUPAC Name*
[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol
SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CO)(C)C
InChI
InChI=1S/C15H26O/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-16/h12-13,16H,1,5-10H2,2-4H3/t12-,13-,15+/m0/s1
InChIKey
ZPTSRWNMMWXEHX-KCQAQPDRSA-N
Synonyms
Albicanol; 54632-04-1; [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methanol; (+)-albicanol; 96955-97-4; CCRIS 8459; (8aS)-albicanol; SCHEMBL7760094; DTXSID80969909; CHEBI:155904; (4aalpha)-2-methylene-5,5,8abeta-trimethyldecalin-1beta-methanol; (5,5,8a-Trimethyl-2-methylidenedecahydronaphthalen-1-yl)methanol; (1S,4aalpha)-decahydro-5,5,8abeta-trimethyl-2-methylenenaphthalene-1-methanol; (4aalpha)-decahydro-5,5,8abeta-trimethyl-2-methylenenaphthalene-1beta-methanol; [(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]methanol
CAS 54632-04-1
PubChem CID 171360
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Primary alcohols

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: 222.37 ALogp: 4.1
HBD: 1 HBA: 1
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.65

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.397 MDCK Permeability: 0.00001370
Pgp-inhibitor: 0.018 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.958
30% Bioavailability (F30%): 0.043

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.844 Plasma Protein Binding (PPB): 56.95%
Volume Distribution (VD): 0.948 Fu: 48.86%

ADMET: Metabolism

CYP1A2-inhibitor: 0.186 CYP1A2-substrate: 0.277
CYP2C19-inhibitor: 0.057 CYP2C19-substrate: 0.797
CYP2C9-inhibitor: 0.138 CYP2C9-substrate: 0.245
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.63
CYP3A4-inhibitor: 0.067 CYP3A4-substrate: 0.241

ADMET: Excretion

Clearance (CL): 11.917 Half-life (T1/2): 0.139

ADMET: Toxicity

hERG Blockers: 0.025 Human Hepatotoxicity (H-HT): 0.208
Drug-inuced Liver Injury (DILI): 0.04 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.832 Maximum Recommended Daily Dose: 0.239
Skin Sensitization: 0.45 Carcinogencity: 0.721
Eye Corrosion: 0.795 Eye Irritation: 0.871
Respiratory Toxicity: 0.962
*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
ENC002141 0.644 D04VIS 0.370
ENC002543 0.556 D0S0NK 0.343
ENC003214 0.548 D0H1QY 0.263
ENC003143 0.524 D01CKY 0.258
ENC001844 0.466 D0U3GL 0.253
ENC001070 0.463 D0Z1XD 0.253
ENC003145 0.456 D06XMU 0.244
ENC002923 0.452 D04DJN 0.244
ENC005922 0.444 D0L2LS 0.241
ENC001452 0.438 D0SC8F 0.241
*Note: the compound similarity was calculated by RDKIT.