SCS-C003455

sarcophytrol M

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

Sarcophyton trocheliophorum (NA)

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

Yalong Bay

DOI: 10.1038/srep46584 · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

338.5 Da

Threshold ≤ 500

ALogP

3.25

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H34O4

Molecular Weight:

338.4880 Da

SMILES:

C/C1=C\CC[C@](C)(O)/C=C/[C@]2(C(C)(C)O)CC[C@@](C)(O2)[C@@H](O)CC1

InChIKey:

                        NHPVMARSLOZVAR-AGEQLLBLSA-N
                        
                    

InChI:

InChI=1S/C20H34O4/c1-15-7-6-10-18(4,23)11-13-20(17(2,3)22)14-12-19(5,24-20)16(21)9-8-15/h7,11,13,16,21-23H,6,8-10,12,14H2,1-5H3/b13-11+,15-7+/t16-,18-,19+,20+/m0/s1

Calculated Properties

ALogP:

3.254 lipophilicity

TPSA:

69.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003455

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 CMNPD: CMNPD29659

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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