SCS-C001224
glycoside
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Neohopane triterpenoids
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
Cladiella krempfi
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Cladiellidae
Genus
Cladiella
Species
Cladiella krempfi
Weizhou Island
DOI:
10.3390/md21020063
· Chemical Journal of Chinese Universities
Drug-likeness (Lipinski Ro5)
Molecular Weight
632.9 Da
Threshold ≤ 500
ALogP
4.92
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C37H60O8
Molecular Weight:
632.8790 Da
SMILES:
C=CC1CCC2C3CCC4(C)C5CCC(O[C@@H]6O[C@@H](CO)O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]6O)CC5[C@@H](C)CCC4(C)C3=CCC2C1(C)C
InChIKey:
CREILUFRNFMBGT-GZXFNPLDSA-N
InChI:
InChI=1S/C37H60O8/c1-7-21-8-10-23-24-15-17-37(6)28-11-9-22(43-34-32(41)30(39)31(40)33(42)44-29(19-38)45-34)18-25(28)20(2)14-16-36(37,5)27(24)13-12-26(23)35(21,3)4/h7,13,20-26,28-34,38-42H,1,8-12,14-19H2,2-6H3/t20-,21?,22?,23?,24?,25?,26?,28?,29-,30+,31-,32-,33-,34+,36?,37?/m0/s1
Calculated Properties
ALogP:
4.918 lipophilicity
TPSA:
128.84 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
8
Rotatable Bonds:
4
Ring Count:
6
(0 aromatic)
Chiral Centers:
16
Fsp³:
0.8919 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001224
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Neohopane triterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.