SCS-C003702

hippuristanol

Pathway: Terpenoids Superclass: Steroids Class: Furostane steroids

Chemical Structure

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Download: SDF SMILES

Source Information

Isis minorbrachyblasta (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Scleralcyonacea Family Isididae Genus Isis Species Isis minorbrachyblasta

Sanya

DOI: 10.1002/hlca.200900250 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

504.7 Da

Threshold ≤ 500

ALogP

4.84

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H48O6

Molecular Weight:

504.7080 Da

SMILES:

CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H]3O[C@]4(C[C@H](C)C(C)(C)O4)[C@](C)(O)[C@@H]32)[C@@H]2CC[C@H]3C[C@H](O)CC[C@]3(C)[C@H]21

InChIKey:

                        PWBBAGNSAYMCGH-CAYRAOEMSA-N
                        
                    

InChI:

InChI=1S/C30H48O6/c1-16-14-30(36-26(16,3)4)29(7,33)25-22(35-30)13-21-20-9-8-18-12-19(32)10-11-27(18,5)24(20)23(34-17(2)31)15-28(21,25)6/h16,18-25,32-33H,8-15H2,1-7H3/t16-,18-,19+,20-,21-,22-,23-,24+,25-,27-,28-,29+,30-/m0/s1

Calculated Properties

ALogP:

4.839 lipophilicity

TPSA:

85.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (0 aromatic)

Chiral Centers:

Fsp³:

0.9667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003702

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Furostane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20513

Biological Activity Data

No bioactivity data available for this compound.

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