SCS-C003714

cladiellin A

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids Glycoside

Chemical Structure

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Source Information

Cladiella sp. (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Cladiellidae Genus Cladiella Species NA

Sanya

DOI: 10.1021/ol0477475 · Organic Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

412.6 Da

Threshold ≤ 500

ALogP

5.68

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H40O3

Molecular Weight:

412.6140 Da

SMILES:

CC(C)CC[C@@]1(O)OC[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@@H]3C1C

InChIKey:

                        ZHPAKFYPMMYZNI-URPKWWBHSA-N
                        
                    

InChI:

InChI=1S/C27H40O3/c1-17(2)9-14-27(29)18(3)22-7-8-24-21-6-5-19-15-20(28)10-12-25(19,4)23(21)11-13-26(22,24)16-30-27/h10,12,15,17-18,21-24,29H,5-9,11,13-14,16H2,1-4H3/t18?,21-,22-,23+,24+,25+,26+,27-/m1/s1

Calculated Properties

ALogP:

5.682 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8148 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003714

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD15430

Biological Activity Data

No bioactivity data available for this compound.

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