SCS-C005081

simplexin I

Pathway: Terpenoids Superclass: Diterpenoids Class: Eunicellane diterpenoids

Chemical Structure

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Source Information

Klyxum simplex (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Cladiellidae Genus Klyxum Species Klyxum simplex

Dongsha Atoll

DOI: 10.1246/bcsj.20110046 · Bulletin of the Chemical Society of Japan

Drug-likeness (Lipinski Ro5)

Molecular Weight

498.6 Da

Threshold ≤ 500

ALogP

2.53

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H42O9

Molecular Weight:

498.6130 Da

SMILES:

CC(=O)O[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)[C@H](O)C[C@@]1(C)OC(C)=O

InChIKey:

                        CMFFEVGUTXFGMQ-LXISNSFKSA-N
                        
                    

InChI:

InChI=1S/C26H42O9/c1-13(2)20-17(30)11-26(8,35-16(5)29)22-18-12-24(6,31)19(32-14(3)27)9-10-25(7,34-15(4)28)23(33-18)21(20)22/h13,17-23,30-31H,9-12H2,1-8H3/t17-,18-,19+,20+,21-,22-,23-,24+,25-,26-/m1/s1

Calculated Properties

ALogP:

2.533 lipophilicity

TPSA:

128.59 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8846 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005081

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Eunicellane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19353

Biological Activity Data

No bioactivity data available for this compound.

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