SCS-C005462

nephthoacetal

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids Glycoside

Chemical Structure

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Source Information

Nephthea sp. (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Nephthea Species NA

Guangdong coast

DOI: 10.1016/j.bmcl.2012.12.012 · Bioorganic & Medicinal Chemistry 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@H]1OC(O)[C@]23CC[C@H]4[C@@H](CCC5=CC(=O)C=C[C@@]54C)[C@@H]2CC[C@@H]3[C@@H]1C

InChIKey:

                        WWYHRXFSXFZAEV-SZHCWLMHSA-N
                        
                    

InChI:

InChI=1S/C27H40O3/c1-16(2)5-10-24-17(3)21-8-9-23-20-7-6-18-15-19(28)11-13-26(18,4)22(20)12-14-27(21,23)25(29)30-24/h11,13,15-17,20-25,29H,5-10,12,14H2,1-4H3/t17-,20+,21+,22-,23-,24+,25?,26-,27-/m0/s1

Calculated Properties

ALogP:

5.680 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-C005462

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: CMNPD24204

Biological Activity Data

No bioactivity data available for this compound.

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