SCS-C006594

sarcoxacyclol C

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton mililatensis (soft coral)

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

South China Sea · -20 m

DOI: 10.3390/ijms24031979 · International Journal of Molecular Sciences

Drug-likeness (Lipinski Ro5)

Molecular Weight

346.5 Da

Threshold ≤ 500

ALogP

5.66

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C22H34O3

Molecular Weight:

346.5110 Da

SMILES:

C=C(C)[C@@]12C/C=C(\C)CC/C=C(\C)CC[C@H](OC(C)=O)[C@@](C)(CC1)O2

InChIKey:

                        BNUGUSUAHGQAPQ-XSLBTUIJSA-N
                        
                    

InChI:

InChI=1S/C22H34O3/c1-16(2)22-13-12-18(4)9-7-8-17(3)10-11-20(24-19(5)23)21(6,25-22)14-15-22/h8,12,20H,1,7,9-11,13-15H2,2-6H3/b17-8+,18-12+/t20-,21+,22+/m0/s1

Calculated Properties

ALogP:

5.659 lipophilicity

TPSA:

35.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6818 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006594

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

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Anti-inflammatory	inhibition rate	TNF-α	— Structured numeric value is not available in this record; see the primary reference.	10.3390/ijms24031979 International Journal of Molecular Sciences

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