SCS-C002036

sarcomilitatin D

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

Weizhou Island

/, 2018.

Drug-likeness (Lipinski Ro5)

Molecular Weight

332.0 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:

C20H28O4

Molecular Weight:

332.0000 Da

SMILES:

CC1=CCC[C@](C)(O)C=C2OC(=O)C(C)=C2CC[C@@]2(C)O[C@@H]2CC1

InChIKey:

                        NCDSDPRKQAOTJS-YZGWKJHDSA-N
                        
                    

InChI:

InChI=1S/C20H28O4/c1-13-6-5-10-19(3,22)12-16-15(14(2)18(21)23-16)9-11-20(4)17(24-20)8-7-13/h6,12,17,22H,5,7-11H2,1-4H3/t17-,19+,20-/m1/s1

Calculated Properties

ALogP:

3.953 lipophilicity

TPSA:

59.06 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-C002036

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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