SCS-C003463

methyl sarcotroate 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 trocheliophorum (NA)

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

Yalong Bay

DOI: 10.1039/c4np00144c · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

362.5 Da

Threshold ≤ 500

ALogP

4.19

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H30O5

Molecular Weight:

362.4660 Da

SMILES:

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

InChIKey:

                        MIIQIVJHZBLXCK-DKFAZVNJSA-N
                        
                    

InChI:

InChI=1S/C21H30O5/c1-14(2)15-7-9-16(19(22)23)6-5-13-21(3)18(26-21)12-11-17(10-8-15)20(24)25-4/h6,8,10,14,18H,5,7,9,11-13H2,1-4H3,(H,22,23)/b15-8+,16-6-,17-10-/t18-,21+/m1/s1

Calculated Properties

ALogP:

4.191 lipophilicity

TPSA:

76.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6190 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003463

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: CMNPD24046

Biological Activity Data

No bioactivity data available for this compound.

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