SCS-C003048

suberoretisteroid D

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

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Download: SDF SMILES

Source Information

Annella reticulata (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Subergorgiidae Genus Annella Species Annella reticulata

Hainan Island

DOI: 10.1002/hlca.200490299 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

504.7 Da

Threshold ≤ 500

ALogP

3.48

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H44O7

Molecular Weight:

504.6640 Da

SMILES:

CC(=O)O[C@@H]1C[C@]2(C(C)(C)O)O[C@H]3C[C@H]4[C@@H]5[C@H](O)C=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@]1(C)O2

InChIKey:

                        PQPVNZKBIQOQRQ-STUKJVAWSA-N
                        
                    

InChI:

InChI=1S/C29H44O7/c1-15(30)34-22-14-29(25(2,3)33)35-21-13-19-23-18(8-10-27(19,5)24(21)28(22,6)36-29)26(4)9-7-17(31)11-16(26)12-20(23)32/h12,17-24,31-33H,7-11,13-14H2,1-6H3/t17-,18-,19-,20+,21-,22+,23+,24-,26-,27-,28-,29-/m0/s1

Calculated Properties

ALogP:

3.484 lipophilicity

TPSA:

105.45 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (0 aromatic)

Chiral Centers:

Fsp³:

0.8966 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003048

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: CMNPD15434

Biological Activity Data

No bioactivity data available for this compound.

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