SCS-C005099

durumolide F

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Lobophytum durum (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Lobophytum Species Lobophytum durum

Dongsha Atoll

DOI: 10.1016/j.bmc.2009.04.053 · Bioorganic & Medicinal Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

392.5 Da

Threshold ≤ 500

ALogP

2.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H32O6

Molecular Weight:

392.4920 Da

SMILES:

C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC[C@](O)(COC(C)=O)[C@@H](O)C[C@H]12

InChIKey:

                        CDXVBNORRKJMSI-KAHSAZPLSA-N
                        
                    

InChI:

InChI=1S/C22H32O6/c1-14-7-5-8-15(2)11-19-18(16(3)21(25)28-19)12-20(24)22(26,10-6-9-14)13-27-17(4)23/h8-9,18-20,24,26H,3,5-7,10-13H2,1-2,4H3/b14-9+,15-8+/t18-,19+,20+,22+/m1/s1

Calculated Properties

ALogP:

2.986 lipophilicity

TPSA:

93.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6364 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005099

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: CMNPD19372

Biological Activity Data

No bioactivity data available for this compound.

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