Natural Product: ENC001821

NPs Basic Information

Download MOL File
Name
trans-Calamenene
Molecular Formula C15H22
IUPAC Name*
(1S,4R)-1,6-dimethyl-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene
SMILES
C[C@H]1CC[C@@H](C2=C1C=CC(=C2)C)C(C)C
InChI
InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13+/m0/s1
InChIKey
PGTJIOWQJWHTJJ-QWHCGFSZSA-N
Synonyms
trans-Calamenene; (+)-trans-Calamenene; XCK5IBT7TK; Calamenene, trans-(+)-; (-)-Calamenene; Naphthalene, 1,2,3,4-tetrahydro-1,6-dimethyl-4-(1-methylethyl)-, (1S,4R)-; 40772-39-2; UNII-XCK5IBT7TK; (1R,4S)-4-Isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene; ZINC59587184; Q67880179
CAS 40772-39-2
PubChem CID 6429022
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: 202.33 ALogp: 5.1
HBD: 0 HBA: 0
Rotatable Bonds: 1 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.595

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.52 MDCK Permeability: 0.00001490
Pgp-inhibitor: 0.707 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.966
30% Bioavailability (F30%): 0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.4 Plasma Protein Binding (PPB): 97.31%
Volume Distribution (VD): 3.02 Fu: 2.81%

ADMET: Metabolism

CYP1A2-inhibitor: 0.57 CYP1A2-substrate: 0.937
CYP2C19-inhibitor: 0.727 CYP2C19-substrate: 0.949
CYP2C9-inhibitor: 0.58 CYP2C9-substrate: 0.818
CYP2D6-inhibitor: 0.103 CYP2D6-substrate: 0.729
CYP3A4-inhibitor: 0.606 CYP3A4-substrate: 0.765

ADMET: Excretion

Clearance (CL): 6.61 Half-life (T1/2): 0.153

ADMET: Toxicity

hERG Blockers: 0.033 Human Hepatotoxicity (H-HT): 0.219
Drug-inuced Liver Injury (DILI): 0.407 AMES Toxicity: 0.142
Rat Oral Acute Toxicity: 0.143 Maximum Recommended Daily Dose: 0.898
Skin Sensitization: 0.162 Carcinogencity: 0.241
Eye Corrosion: 0.857 Eye Irritation: 0.981
Respiratory Toxicity: 0.212
*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
ENC001822 1.000 D06GIP 0.373
ENC002065 0.556 D01JMC 0.258
ENC001823 0.547 D04CSZ 0.250
ENC000471 0.377 D0A3HB 0.250
ENC003087 0.367 D05VIX 0.236
ENC000679 0.345 D0J6WW 0.235
ENC000368 0.333 D0BZ7W 0.230
ENC001308 0.328 D0X0RI 0.226
ENC000180 0.327 D06IXT 0.225
ENC003090 0.323 D08QMX 0.225
*Note: the compound similarity was calculated by RDKIT.