Natural Product: ENC001172

NPs Basic Information

Download MOL File
Name
(3R,3aR,5S,6R,7aR)-3,6,7,7-Tetramethyloctahydro-3a,6-ethanoinden-5-ol
Molecular Formula C15H26O
IUPAC Name*
2,6,6,7-tetramethyltricyclo[5.2.2.01,5]undecan-8-ol
SMILES
CC1CCC2C13CCC(C2(C)C)(C(C3)O)C
InChI
InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)14(4)7-8-15(10,11)9-12(14)16/h10-12,16H,5-9H2,1-4H3
InChIKey
CSTOJISGDOIIDQ-UHFFFAOYSA-N
Synonyms
Allocedrol; allo-Cedrol; (3R,3aR,5S,6R,7aR)-3,6,7,7-Tetramethyloctahydro-3a,6-ethanoinden-5-ol; 3a,6-Ethano-3aH-inden-5-ol, octahydro-3,6,7,7-tetramethyl-, (3R,3aR,5S,6R,7aR)-; 3a,6-Ethano-3aH-inden-5-ol, octahydro-3,6,7,7-tetramethyl-, [3R-(3.alpha.,3a.beta.,5.beta.,6.beta.,7a.alpha.)]-
CAS NA
PubChem CID 527227
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: Cyclic alcohols and deriv

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: 4.3
HBD: 1 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 4
Heavy Atoms: 16 QED Weighted: 0.647

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.677 MDCK Permeability: 0.00001850
Pgp-inhibitor: 0.005 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.393
30% Bioavailability (F30%): 0.682

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.658 Plasma Protein Binding (PPB): 93.30%
Volume Distribution (VD): 1.185 Fu: 9.20%

ADMET: Metabolism

CYP1A2-inhibitor: 0.061 CYP1A2-substrate: 0.461
CYP2C19-inhibitor: 0.069 CYP2C19-substrate: 0.935
CYP2C9-inhibitor: 0.141 CYP2C9-substrate: 0.633
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.699
CYP3A4-inhibitor: 0.148 CYP3A4-substrate: 0.244

ADMET: Excretion

Clearance (CL): 15.422 Half-life (T1/2): 0.118

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.106
Drug-inuced Liver Injury (DILI): 0.031 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.073 Maximum Recommended Daily Dose: 0.292
Skin Sensitization: 0.253 Carcinogencity: 0.042
Eye Corrosion: 0.087 Eye Irritation: 0.774
Respiratory Toxicity: 0.875
*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
ENC001893 0.623 D0L2LS 0.317
ENC002267 0.517 D0V8HA 0.293
ENC002110 0.474 D0Z1XD 0.284
ENC003109 0.474 D0U3GL 0.284
ENC002998 0.474 D0I2SD 0.276
ENC003103 0.433 D0Q6NZ 0.267
ENC001831 0.424 D03XOC 0.264
ENC003097 0.424 D0P0HT 0.264
ENC003477 0.410 D0H1QY 0.263
ENC004227 0.389 D08QKJ 0.261
*Note: the compound similarity was calculated by RDKIT.