SCS-C005895

scyphiphin C

Pathway: Terpenoids Superclass: Monoterpenoids Class: Iridoids monoterpenoids Glycoside

Chemical Structure

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Download: SDF SMILES

Source Information

Scyphiphora hydrophyllacea (NA)

Original source name: Scyphiphora hydrophyllacea Gaertn. F.

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Gentianales Family Rubiaceae Genus Scyphiphora Species Scyphiphora hydrophyllacea

South China Sea

DOI: 10.3390/molecules15042473 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

246.3 Da

Threshold ≤ 500

ALogP

-1.13

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H18O6

Molecular Weight:

246.2590 Da

SMILES:

COC(=O)[C@H]1CO[C@@H](O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O

InChIKey:

                        NLKBOVSOZQNIHR-XGAMTPOYSA-N
                        
                    

InChI:

InChI=1S/C11H18O6/c1-11(15)3-6(12)7-5(9(13)16-2)4-17-10(14)8(7)11/h5-8,10,12,14-15H,3-4H2,1-2H3/t5-,6+,7-,8+,10+,11-/m0/s1

Calculated Properties

ALogP:

-1.128 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.9091 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005895

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Monoterpenoids

NPClassifier Class:

Iridoids monoterpenoids

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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