SCS-C003879

phyllactone C

Pathway: Terpenoids Superclass: Sesterterpenoids Class: Scalarane sesterterpenoids

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

Carteriospongia foliascens (Sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Thorectidae Genus Phyllospongia Species Phyllospongia foliascens

Nansha Islands

DOI: 10.1021/np50089a007 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

572.8 Da

Threshold ≤ 500

ALogP

6.30

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, ALogP) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C34H52O7

Molecular Weight:

572.7830 Da

SMILES:

CCC(O)CC(=O)O[C@@H]1CC2[C@@]3(C)CCC[C@](C)(CC)C3CC[C@@]2(C)C2C[C@@H](OC(C)=O)C3=C(C(=O)O[C@H]3C)[C@]21C

InChIKey:

                        WBQQUTVOCYBJOH-QTEFHYQNSA-N
                        
                    

InChI:

InChI=1S/C34H52O7/c1-9-21(36)16-27(37)41-26-18-24-32(6)14-11-13-31(5,10-2)23(32)12-15-33(24,7)25-17-22(40-20(4)35)28-19(3)39-30(38)29(28)34(25,26)8/h19,21-26,36H,9-18H2,1-8H3/t19-,21?,22+,23?,24?,25?,26+,31-,32-,33+,34+/m0/s1

Calculated Properties

ALogP:

6.302 lipophilicity

TPSA:

99.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8529 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003879

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesterterpenoids

NPClassifier Class:

Scalarane sesterterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD5632

Biological Activity Data

No bioactivity data available for this compound.

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