SCS-C002563
(1R,4S,5R,9R,13S)-13-(hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carbaldehyde
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Norkaurane diterpenoids
Chemical Structure
![Structure of (1R,4S,5R,9R,13S)-13-(hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carbaldehyde](/scsmarinenp/static/images/structures/SCS-C002563.png)
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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
Bruguiera rhynchopetala
(NA)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Malpighiales
Family
Rhizophoraceae
Genus
Bruguiera
Species
Bruguiera rhynchopetala
Haikou
DOI:
10.1016/j.bmc.2005.05.057
· Bioorganic & Medicinal Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
316.4 Da
Threshold ≤ 500
ALogP
3.45
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H28O3
Molecular Weight:
316.4410 Da
SMILES:
C[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@@]13CC(=O)[C@@](CO)(CC=C12)C3
InChIKey:
FQOPPHZHTYCROR-CKMGUBGDSA-N
InChI:
InChI=1S/C20H28O3/c1-17(12-21)6-3-7-18(2)14(17)4-8-19-10-16(23)20(11-19,13-22)9-5-15(18)19/h5,12,14,22H,3-4,6-11,13H2,1-2H3/t14-,17+,18-,19+,20+/m1/s1
Calculated Properties
ALogP:
3.450 lipophilicity
TPSA:
54.37 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
4
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002563
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Norkaurane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.