SCS-C003250

ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids

Chemical Structure

Structure of ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-2-hydroxy-3a,5a-dimethyl-6-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate

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Download: SDF SMILES

Source Information

Haliclona oculata (NA)

Original source name: Haliclona (Haliclona) oculata

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Chalinidae Genus Haliclona Species Haliclona oculata

Hainan Island

DOI: 10.1021/np0600494 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

470.7 Da

Threshold ≤ 500

ALogP

6.28

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H46O4

Molecular Weight:

470.6940 Da

SMILES:

C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(=O)[C@](O)(C(=O)OCC)C[C@]4(C)[C@H]3CC[C@]12C)C(C)C

InChIKey:

                        SDACHZAENXVBHJ-BZWIQRMTSA-N
                        
                    

InChI:

InChI=1S/C30H46O4/c1-8-34-27(32)30(33)17-29(7)24-15-16-28(6)22(20(5)10-9-19(4)18(2)3)13-14-23(28)21(24)11-12-25(29)26(30)31/h12,18,20-24,33H,4,8-11,13-17H2,1-3,5-7H3/t20-,21+,22-,23+,24+,28-,29-,30+/m1/s1

Calculated Properties

ALogP:

6.277 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003250

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: CMNPD16078

Biological Activity Data

No bioactivity data available for this compound.

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