SCS-C001002
triterpenoid
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Oleanane 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
Stelletta sp.
(sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Tetractinellida
Family
Ancorinidae
Genus
Stelletta
Species
NA
Weizhou Island
DOI:
10.3390/md21020063
· Chemical Journal of Chinese Universities
Drug-likeness (Lipinski Ro5)
Molecular Weight
552.8 Da
Threshold ≤ 500
ALogP
6.03
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C30H48O7S
Molecular Weight:
552.8000 Da
SMILES:
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COS(=O)(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey:
XBZYWSMVVKYHQN-MYPRUECHSA-N
InChI:
InChI=1S/C30H48O7S/c1-25(2)13-15-30(24(32)33)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(31)27(4,18-37-38(34,35)36)21(26)9-12-29(22,28)6/h7,20-23,31H,8-18H2,1-6H3,(H,32,33)(H,34,35,36)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
Calculated Properties
ALogP:
6.033 lipophilicity
TPSA:
121.13 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
5
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.9000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001002
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Oleanane triterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.