SCS-C005717

klyflaccisteroid D

Pathway: Terpenoids Superclass: Steroids Class: Ergostane 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

454.7 Da

Threshold ≤ 500

ALogP

6.24

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H46O3

Molecular Weight:

454.6950 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(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C

InChIKey:

                        CRKKSAQFJQXOIL-FEWQXMAASA-N
                        
                    

InChI:

InChI=1S/C30H46O3/c1-16(2)18(4)29(6)14-23(29)17(3)21-8-9-22-26-24(32)13-19-12-20(31)10-11-28(19,5)27(26)25(33)15-30(21,22)7/h13,16-18,20-23,26-27,31H,8-12,14-15H2,1-7H3/t17-,18+,20-,21+,22-,23+,26+,27-,28-,29+,30+/m0/s1

Calculated Properties

ALogP:

6.239 lipophilicity

TPSA:

54.37 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-C005717

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Ergostane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26951

Biological Activity Data

No bioactivity data available for this compound.

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