Natural Product: ENC000976

NPs Basic Information

Download MOL File
Name
Victoxinine
Molecular Formula C17H29NO
IUPAC Name*
2-[(1R,3S,7R,8S,9S)-1-methyl-2-methylidene-9-propan-2-yl-5-azatricyclo[5.4.0.03,8]undecan-5-yl]ethanol
SMILES
CC(C)[C@@H]1CC[C@@]2([C@H]3[C@@H]1[C@@H](C2=C)CN(C3)CCO)C
InChI
InChI=1S/C17H29NO/c1-11(2)13-5-6-17(4)12(3)14-9-18(7-8-19)10-15(17)16(13)14/h11,13-16,19H,3,5-10H2,1-2,4H3/t13-,14+,15+,16-,17-/m0/s1
InChIKey
DROLRDZYPMOKLM-BIVLZKPYSA-N
Synonyms
Victoxinine; 39965-06-5; 6YL9G51E97; 2-[(1R,3S,7R,8S,9S)-1-methyl-2-methylidene-9-propan-2-yl-5-azatricyclo[5.4.0.03,8]undecan-5-yl]ethanol; VICTOXININE, (+)-; UNII-6YL9G51E97; DTXSID10960469; 2-[8-Methyl-9-methylidene-5-(propan-2-yl)octahydro-4,8-methanoisoquinolin-2(1H)-yl]ethan-1-ol; 4,8-METHANOISOQUINOLINE-2(1H)-ETHANOL, OCTAHYDRO-8-METHYL-9-METHYLENE-5-(1-METHYLETHYL)-, (4.ALPHA.,4A.BETA.,5.ALPHA.,8.ALPHA.,8A.BETA.)-; 4,8-METHANOISOQUINOLINE-2(1H)-ETHANOL, OCTAHYDRO-8-METHYL-9-METHYLENE-5-(1-METHYLETHYL)-, (4R,4AR,5R,8R,8AS)-REL-(+)-
CAS 39965-06-5
PubChem CID 181648
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: 263.4 ALogp: 3.2
HBD: 1 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 23.5 Aromatic Rings: 3
Heavy Atoms: 19 QED Weighted: 0.787

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.565 MDCK Permeability: 0.00001050
Pgp-inhibitor: 0.014 Pgp-substrate: 0.52
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.032
30% Bioavailability (F30%): 0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.987 Plasma Protein Binding (PPB): 46.77%
Volume Distribution (VD): 1.253 Fu: 56.34%

ADMET: Metabolism

CYP1A2-inhibitor: 0.144 CYP1A2-substrate: 0.122
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.926
CYP2C9-inhibitor: 0.034 CYP2C9-substrate: 0.091
CYP2D6-inhibitor: 0.076 CYP2D6-substrate: 0.815
CYP3A4-inhibitor: 0.155 CYP3A4-substrate: 0.663

ADMET: Excretion

Clearance (CL): 10.692 Half-life (T1/2): 0.322

ADMET: Toxicity

hERG Blockers: 0.225 Human Hepatotoxicity (H-HT): 0.465
Drug-inuced Liver Injury (DILI): 0.144 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.817 Maximum Recommended Daily Dose: 0.035
Skin Sensitization: 0.361 Carcinogencity: 0.127
Eye Corrosion: 0.71 Eye Irritation: 0.182
Respiratory Toxicity: 0.975
*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
ENC001293 0.574 D04CSZ 0.266
ENC003488 0.492 D0Y7LD 0.227
ENC001878 0.485 D08SVH 0.218
ENC002277 0.463 D0K5WS 0.215
ENC004835 0.463 D04VIS 0.212
ENC005456 0.443 D0B4RU 0.208
ENC002553 0.431 D05BTM 0.207
ENC000535 0.368 D0T2PL 0.207
ENC003050 0.366 D0K0EK 0.207
ENC003649 0.351 D0G3SH 0.206
*Note: the compound similarity was calculated by RDKIT.