SCS-C003206
hyrtiosin C
Pathway: Terpenoids
Superclass: Sesterterpenoids
Class: Scalarane sesterterpenoids
Glycoside
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
Hyrtios erectus
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Thorectidae
Genus
Hyrtios
Species
Hyrtios erectus
Hainan Island
DOI:
10.1002/hlca.200590070
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
486.6 Da
Threshold ≤ 500
ALogP
5.59
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H42O6
Molecular Weight:
486.6490 Da
SMILES:
CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C5C(=O)O[C@@H](OC(C)=O)[C@@H]54)[C@]3(C)CC[C@@H]12
InChIKey:
MTKXOJFNAFCQEE-DTKPNDIQSA-N
InChI:
InChI=1S/C29H42O6/c1-17(30)33-16-26(3)12-7-13-27(4)20(26)10-14-28(5)21-9-8-19-23(29(21,6)15-11-22(27)28)25(34-18(2)31)35-24(19)32/h8,20-23,25H,7,9-16H2,1-6H3/t20-,21-,22+,23+,25+,26-,27-,28-,29-/m0/s1
Calculated Properties
ALogP:
5.587 lipophilicity
TPSA:
78.90 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
6
Rotatable Bonds:
3
Ring Count:
5
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8276 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003206
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesterterpenoids
NPClassifier Class:
Scalarane sesterterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.