SCS-C004520

bis-homoscalarane

Pathway: Terpenoids Superclass: Sesterterpenoids Class: Scalarane sesterterpenoids

Chemical Structure

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Source Information

Phyllospongia sp. (NA)

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

South China Sea

DOI: 10.1039/a815113y · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

414.6 Da

Threshold ≤ 500

ALogP

6.05

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H42O3

Molecular Weight:

414.6300 Da

SMILES:

CCC1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2CC[C@]2(C)C3=C(C(O)CC12)C(C)OC3=O

InChIKey:

                        XANPHTDZKAXPCO-QJTBHJLOSA-N
                        
                    

InChI:

InChI=1S/C27H42O3/c1-7-24(3)11-8-12-25(4)18(24)9-13-26(5)19(25)10-14-27(6)20(26)15-17(28)21-16(2)30-23(29)22(21)27/h16-20,28H,7-15H2,1-6H3/t16?,17?,18?,19?,20?,24?,25-,26+,27-/m0/s1

Calculated Properties

ALogP:

6.048 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8889 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004520

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: CMNPD8343

Biological Activity Data

No bioactivity data available for this compound.

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