SCS-C005746

klyflaccisteroid F

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

472.7 Da

Threshold ≤ 500

ALogP

6.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H48O4

Molecular Weight:

472.7100 Da

SMILES:

CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@@H]([C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CC(=O)O

InChIKey:

                        LTMDGLQKPNSLNH-RUYULUPZSA-N
                        
                    

InChI:

InChI=1S/C30H48O4/c1-17(2)19(4)29(6)15-25(29)18(3)23-10-11-24(30(23,7)16-26(32)33)22-9-8-20-14-21(31)12-13-28(20,5)27(22)34/h8,17-19,21-25,31H,9-16H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23+,24-,25+,28-,29+,30+/m0/s1

Calculated Properties

ALogP:

6.514 lipophilicity

TPSA:

74.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005746

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: CMNPD26953

Biological Activity Data

No bioactivity data available for this compound.

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