SCS-C001170

weizhouochrone A

Pathway: Terpenoids

Chemical Structure

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Source Information

Anthogorgia ochracea (coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Anthogorgiidae Genus Anthogorgia Species Anthogorgia ochracea

Weizhou Island

DOI: 10.1021/acs.jnatprod.2c00257 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

400.6 Da

Threshold ≤ 500

ALogP

6.40

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H32O2

Molecular Weight:

400.5620 Da

SMILES:

Cc1cc(C(C)C)cc2c1C(=O)[C@H]1[C@@H]3C(=O)c4c(C)cc(C(C)C)cc4[C@]3(C)[C@@]21C

InChIKey:

                        XYIDJOORLVFHFG-ZBVBGGFBSA-N
                        
                    

InChI:

InChI=1S/C28H32O2/c1-13(2)17-9-15(5)21-19(11-17)27(7)23(25(21)29)24-26(30)22-16(6)10-18(14(3)4)12-20(22)28(24,27)8/h9-14,23-24H,1-8H3/t23-,24-,27+,28+/m1/s1

Calculated Properties

ALogP:

6.404 lipophilicity

TPSA:

34.14 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (2 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001170

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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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