SCS-C005122

simplexin H

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

526.7 Da

Threshold ≤ 500

ALogP

3.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H46O9

Molecular Weight:

526.6670 Da

SMILES:

CCCC(=O)O[C@]1(C)CC[C@H](OC(C)=O)[C@@](C)(O)C[C@H]2O[C@@H]1[C@@H]1[C@@H](C(C)C)[C@H](O)C[C@@](C)(OC(C)=O)[C@@H]12

InChIKey:

                        YCZBRNLJJMJIRM-HFIFSCEGSA-N
                        
                    

InChI:

InChI=1S/C28H46O9/c1-9-10-21(32)37-27(7)12-11-20(34-16(4)29)26(6,33)14-19-24-23(25(27)35-19)22(15(2)3)18(31)13-28(24,8)36-17(5)30/h15,18-20,22-25,31,33H,9-14H2,1-8H3/t18-,19-,20+,22+,23-,24-,25-,26+,27-,28-/m1/s1

Calculated Properties

ALogP:

3.313 lipophilicity

TPSA:

128.59 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8929 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005122

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: CMNPD19352

Biological Activity Data

No bioactivity data available for this compound.

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