SCS-C002826
laurenmariannol
Pathway: Terpenoids
Superclass: Polyethers
Class: Oxasqualenoids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Laurencia mariannensis
(marine red alga)
Kingdom
NA
Phylum
Rhodophyta
Class
Florideophyceae
Order
Ceramiales
Family
Rhodomelaceae
Genus
Laurencia
Species
Laurencia mariannensis
Hainan Island
DOI:
10.1002/hlca.200890207
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
605.7 Da
Threshold ≤ 500
ALogP
5.18
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C30H53BrO7
Molecular Weight:
605.6510 Da
SMILES:
CC(C)(O)C(O)CCC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC[C@H]3O[C@@H]([C@]4(C)CC[C@@H](Br)C(C)(C)O4)CC[C@]3(C)O2)O1
InChIKey:
LDQVWFLDLPYOLQ-FGOZMZMRSA-N
InChI:
InChI=1S/C30H53BrO7/c1-25(2,33)20(32)12-15-27(5,34)21-13-17-29(7,36-21)24-10-9-22-28(6,37-24)18-14-23(35-22)30(8)16-11-19(31)26(3,4)38-30/h19-24,32-34H,9-18H2,1-8H3/t19-,20?,21+,22-,23-,24-,27?,28+,29-,30+/m1/s1
Calculated Properties
ALogP:
5.184 lipophilicity
TPSA:
97.61 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
7
Rotatable Bonds:
7
Ring Count:
4
(0 aromatic)
Chiral Centers:
10
Fsp³:
1.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002826
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Polyethers
NPClassifier Class:
Oxasqualenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.