SCS-C006566

sartrocheliol B

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

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.

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Source Information

Sarcophyton trocheliophorum (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Sarcophyton Species Sarcophyton trocheliophorum

South China Sea · 15 m

DOI: 10.3390/md21020069 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

378.5 Da

Threshold ≤ 500

ALogP

3.95

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H34O5

Molecular Weight:

378.5090 Da

SMILES:

CC(=O)O[C@H]1C/C(C)=C/CC[C@H](C)C[C@H](O)CC2=C[C@@H](OC2=O)[C@@H]1C(C)C

InChIKey:

                        XLZNVPFRSMBJGB-MNMOXNBESA-N
                        
                    

InChI:

InChI=1S/C22H34O5/c1-13(2)21-19(26-16(5)23)10-15(4)8-6-7-14(3)9-18(24)11-17-12-20(21)27-22(17)25/h8,12-14,18-21,24H,6-7,9-11H2,1-5H3/b15-8+/t14-,18-,19-,20+,21+/m0/s1

Calculated Properties

ALogP:

3.950 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7273 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006566

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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