SCS-C005074

simplexin D

Pathway: Terpenoids Superclass: Diterpenoids Class: Eunicellane 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

Klyxum simplex (NA)

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

Dongsha Atoll

DOI: 10.1021/np900064a · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

640.8 Da

Threshold ≤ 500

ALogP

4.42

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C34H56O11

Molecular Weight:

640.8110 Da

SMILES:

CCCC(=O)O[C@H]1[C@H](C(C)C)[C@@H]2[C@@H]([C@H]3C[C@](C)(O)[C@@H](OC(=O)CCC)CC[C@@](C)(OC(=O)CCC)[C@@H]2O3)[C@](C)(O)[C@@H]1OC(C)=O

InChIKey:

                        VHXIMQMYFMEVSV-GOLZJSJYSA-N
                        
                    

InChI:

InChI=1S/C34H56O11/c1-10-13-23(36)43-22-16-17-33(8,45-25(38)15-12-3)30-27-26(19(4)5)29(44-24(37)14-11-2)31(41-20(6)35)34(9,40)28(27)21(42-30)18-32(22,7)39/h19,21-22,26-31,39-40H,10-18H2,1-9H3/t21-,22+,26-,27-,28-,29+,30-,31-,32+,33-,34+/m1/s1

Calculated Properties

ALogP:

4.415 lipophilicity

TPSA:

154.89 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8824 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005074

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: CMNPD19348

Biological Activity Data

No bioactivity data available for this compound.

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