SCS-C002035

sarcomilitatin 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

Weizhou Island

/, 2018.

Drug-likeness (Lipinski Ro5)

Molecular Weight

364.0 Da

Threshold ≤ 500

ALogP

3.42

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H28O6

Molecular Weight:

364.0000 Da

SMILES:

CC1=C2CC[C@@]3(C)O[C@@H]3CC[C@@](C)(OO)/C=C/C[C@](C)(O)/C=C/2OC1=O

InChIKey:

                        KHRWKTRAKITSPF-PTTMGSFVSA-N
                        
                    

InChI:

InChI=1S/C20H28O6/c1-13-14-6-11-20(4)16(25-20)7-10-19(3,26-23)9-5-8-18(2,22)12-15(14)24-17(13)21/h5,9,12,16,22-23H,6-8,10-11H2,1-4H3/b9-5+,15-12-/t16-,18+,19+,20-/m1/s1

Calculated Properties

ALogP:

3.421 lipophilicity

TPSA:

88.52 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-C002035

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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