SCS-C005139

simplexin C

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

612.8 Da

Threshold ≤ 500

ALogP

3.64

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:

C32H52O11

Molecular Weight:

612.7570 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(C)=O)CC[C@@](C)(OC(=O)CCC)[C@@H]2O3)[C@](C)(O)[C@@H]1OC(C)=O

InChIKey:

                        HCQIFRTWVUQXOW-YCZQKTHSSA-N
                        
                    

InChI:

InChI=1S/C32H52O11/c1-10-12-22(35)42-27-24(17(3)4)25-26(32(9,38)29(27)40-19(6)34)20-16-30(7,37)21(39-18(5)33)14-15-31(8,28(25)41-20)43-23(36)13-11-2/h17,20-21,24-29,37-38H,10-16H2,1-9H3/t20-,21+,24-,25-,26-,27+,28-,29-,30+,31-,32+/m1/s1

Calculated Properties

ALogP:

3.635 lipophilicity

TPSA:

154.89 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005139

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: CMNPD19347

Biological Activity Data

No bioactivity data available for this compound.

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