SCS-C005103

sarcocrassocolide P

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.

Download: SDF SMILES

Source Information

Sarcophyton crassocaule (NA)

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

Dongsha Atoll

DOI: 10.1021/np2008335 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

348.4 Da

Threshold ≤ 500

ALogP

3.96

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H28O5

Molecular Weight:

348.4390 Da

SMILES:

C=C1C(=O)O[C@H]2C/C(C)=C/CCC(=C)[C@H](OO)CC[C@]3(C)O[C@H]3C[C@H]12

InChIKey:

                        CSKUUHDAPAWYTK-OMUFXVFLSA-N
                        
                    

InChI:

InChI=1S/C20H28O5/c1-12-6-5-7-13(2)16(25-22)8-9-20(4)18(24-20)11-15-14(3)19(21)23-17(15)10-12/h6,15-18,22H,2-3,5,7-11H2,1,4H3/b12-6+/t15-,16-,17+,18+,20+/m1/s1

Calculated Properties

ALogP:

3.957 lipophilicity

TPSA:

68.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005103

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: CMNPD22865

Biological Activity Data

No bioactivity data available for this compound.

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