SCS-C008238

phyllofolactone D

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

Phyllospongia foliascens (marine sponge)

Original source name: Phyllospongia foliascens Pallas (Dictyoceratida, Spongiidae)

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

South China Sea

DOI: 10.1021/np9804841 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

398.6 Da

Threshold ≤ 500

ALogP

5.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C26H38O3

Molecular Weight:

398.5870 Da

SMILES:

C[C@@H]1OC(=O)C2=C1CCC1[C@]2(C)C(=O)CC2[C@@]3(C)CCCC(C)(C)C3CC[C@@]12C

InChIKey:

                        VFRNXSMOWWJWSC-LHOSKJQTSA-N
                        
                    

InChI:

InChI=1S/C26H38O3/c1-15-16-8-9-18-25(5)13-10-17-23(2,3)11-7-12-24(17,4)19(25)14-20(27)26(18,6)21(16)22(28)29-15/h15,17-19H,7-14H2,1-6H3/t15-,17?,18?,19?,24-,25-,26+/m0/s1

Calculated Properties

ALogP:

5.866 lipophilicity

TPSA:

43.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8462 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008238

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

Biological Activity Data

No bioactivity data available for this compound.

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