1. Home
  2. Compounds
  3. (E)-1-bromo-5-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-4-ene-2,3-diol

SCS-C003809

(E)-1-bromo-5-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-4-ene-2,3-diol

Pathway: Terpenoids
Back to List

Chemical Structure

Structure of (E)-1-bromo-5-[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-4-ene-2,3-diol
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Download: SDF SMILES

Source Information

Laurencia saitoi (NA)
Kingdom NA Phylum Rhodophyta Class Florideophyceae Order Ceramiales Family Rhodomelaceae Genus Laurencia Species Laurencia saitoi
Sanya Bay
DOI: 10.3390/molecules14051889  · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight
396.2 Da
Threshold ≤ 500
ALogP
3.81
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:
C15H24Br2O2
Molecular Weight:
396.1630 Da
SMILES:
C=C1CC[C@@H](Br)C(C)(C)[C@H]1/C=C/C(C)(O)C(O)CBr
InChIKey:
NVCPOLTZJQZLPD-XAJLOLRMSA-N
InChI:
InChI=1S/C15H24Br2O2/c1-10-5-6-12(17)14(2,3)11(10)7-8-15(4,19)13(18)9-16/h7-8,11-13,18-19H,1,5-6,9H2,2-4H3/b8-7+/t11-,12+,13?,15?/m0/s1
Calculated Properties
ALogP:
3.805 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
4
Ring Count:
1 (0 aromatic)
Chiral Centers:
4
Fsp³:
0.7333 fraction sp³ carbon

Database Information

Compound ID:
SCS-C003809
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
PubChem ChemSpider ChEMBL
Natural product databases
COCONUT NP Atlas CMNPD: CMNPD18971

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds
Structure enlarged