SCS-C001171

weizhouochrone B

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

386.5 Da

Threshold ≤ 500

ALogP

6.23

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H30O2

Molecular Weight:

386.5350 Da

SMILES:

Cc1cc(C(C)C)cc2c1C(=O)C1C2[C@H]2C(=O)c3c(C)cc(C(C)C)cc3[C@@]12C

InChIKey:

                        VFPMZUIFIAMAEU-KIXMHUHTSA-N
                        
                    

InChI:

InChI=1S/C27H30O2/c1-12(2)16-8-14(5)20-18(10-16)22-23(25(20)28)27(7)19-11-17(13(3)4)9-15(6)21(19)26(29)24(22)27/h8-13,22-24H,1-7H3/t22?,23?,24-,27-/m0/s1

Calculated Properties

ALogP:

6.230 lipophilicity

TPSA:

34.14 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (2 aromatic)

Chiral Centers:

Fsp³:

0.4815 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001171

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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