SCS-C002509
hydratoperidinin
Pathway: Terpenoids
Superclass: Carotenoids (C40)
Class: Carotenoids (C40, β-β)
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
Rumphella aggregata
(Polybranching Gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Isididae
Genus
Rumphella
Species
Rumphella aggregata
Weizhou Island
Studies on chemical constituents of the South China Sea Gorgonian Rumphella aggregata.
Drug-likeness (Lipinski Ro5)
Molecular Weight
648.8 Da
Threshold ≤ 500
ALogP
6.16
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C39H52O8
Molecular Weight:
648.8000 Da
SMILES:
CC(=O)O[C@H]1CC(C)(C)C(=C=C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/[C@]3(O)C(C)(C)C[C@H](O)C[C@@]3(C)O)C(=O)O2)[C@](C)(O)C1
InChIKey:
OUSTUFWOJHCUGD-VSWVFQEASA-N
InChI:
InChI=1S/C39H52O8/c1-26(16-17-33-35(4,5)24-32(46-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)47-31)18-19-39(45)36(6,7)22-30(41)23-38(39,9)44/h10-16,18-21,30,32,41,43-45H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17?,30-,32-,37+,38+,39-/m0/s1
Calculated Properties
ALogP:
6.162 lipophilicity
TPSA:
133.52 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
8
Rotatable Bonds:
8
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.5128 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002509
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Carotenoids (C40)
NPClassifier Class:
Carotenoids (C40, β-β)
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.