SCS-C001997

B1

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Trichothecane sesquiterpenoids

Chemical Structure

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Source Information

Sarcophyton sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Sarcophyton Species NA

West Island

DOI: 10.27690/d.cnki.ggdyk.2021.000158 · CNKI Dissertation

Drug-likeness (Lipinski Ro5)

Molecular Weight

548.6 Da

Threshold ≤ 500

ALogP

1.36

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H40O10

Molecular Weight:

548.6000 Da

SMILES:

CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(C(C)O)OCC(O)C(C)CC(=O)OC[C@@]2(C[C@@H]1O)[C@]4(C)[C@@]31CO1

InChIKey:

                        PYYBXMVTBWYBDY-QOOAFILCSA-N
                        
                    

InChI:

InChI=1S/C29H40O10/c1-16-9-23-28(12-19(16)31)14-36-26(34)10-17(2)20(32)13-35-21(18(3)30)7-5-6-8-25(33)39-22-11-24(38-23)29(15-37-29)27(22,28)4/h5-9,17-24,30-32H,10-15H2,1-4H3/b7-5+,8-6-/t17?,18?,19-,20?,21?,22+,23+,24+,27+,28+,29+/m0/s1

Calculated Properties

ALogP:

1.364 lipophilicity

TPSA:

144.28 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.7241 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001997

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Trichothecane sesquiterpenoids

Glycoside:

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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