SCS-C005756

klyflaccisteroid E

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

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 flaccidum (NA)

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

Xiaoliuqiu Island

DOI: 10.1039/c4ra13977a · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

456.7 Da

Threshold ≤ 500

ALogP

5.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H48O3

Molecular Weight:

456.7110 Da

SMILES:

CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@H]3C(=C[C@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]3O

InChIKey:

                        XKVHBJJMWTXSBC-KFVXQUABSA-N
                        
                    

InChI:

InChI=1S/C30H48O3/c1-16(2)18(4)29(6)15-24(29)17(3)21-8-9-22-27-23(14-26(33)30(21,22)7)28(5)11-10-20(31)12-19(28)13-25(27)32/h13-14,16-18,20-22,24-27,31-33H,8-12,15H2,1-7H3/t17-,18+,20-,21+,22-,24+,25-,26-,27-,28-,29+,30+/m0/s1

Calculated Properties

ALogP:

5.742 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005756

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26952

Biological Activity Data

No bioactivity data available for this compound.

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