SCS-C004625
5α-lanosta-8-en-3β,22ξ-dihydroxy-22(R),24(S)-lactone
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Lanostane, Tirucallane and Euphane triterpenoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Hypnea cervicornis
(NA)
Kingdom
NA
Phylum
Rhodophyta
Class
Florideophyceae
Order
Gigartinales
Family
Hypneaceae
Genus
Hypnea
Species
Hypnea cervicornis
South China Sea
DOI:
10.1002/cjoc.20010190713
· Chinese Journal of Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
470.7 Da
Threshold ≤ 500
ALogP
7.32
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C31H50O3
Molecular Weight:
470.7380 Da
SMILES:
CC(C)[C@@H]1C[C@H]([C@@H](C)[C@H]2CC[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@H](O)C(C)(C)C2CC4)OC1=O
InChIKey:
TWOLTMVJWNRWJQ-QDPYJODTSA-N
InChI:
InChI=1S/C31H50O3/c1-18(2)20-17-24(34-27(20)33)19(3)21-11-15-31(8)23-9-10-25-28(4,5)26(32)13-14-29(25,6)22(23)12-16-30(21,31)7/h18-21,24-26,32H,9-17H2,1-8H3/t19-,20-,21+,24+,25?,26-,29+,30+,31-/m0/s1
Calculated Properties
ALogP:
7.320 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
5
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.9032 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004625
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Lanostane, Tirucallane and Euphane triterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.