SCS-C003602

zimoclactone C

Pathway: Terpenoids Superclass: Diterpenoids Class: Spongiane diterpenoids Glycoside

Chemical Structure

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Download: SDF SMILES

Source Information

Spongia zimocca (NA)

Original source name: Spongia (Spongia) zimocca

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Spongiidae Genus Spongia Species Spongia zimocca

Sanya

DOI: 10.1039/b207130b · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

382.5 Da

Threshold ≤ 500

ALogP

0.09

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H30O7

Molecular Weight:

382.4530 Da

SMILES:

C[C@]12C[C@H](O)[C@H](O)[C@](C)(CO)C1CC[C@@]1(CO)C3=C(CCC12)[C@H](O)OC3=O

InChIKey:

                        DVWFRUZMHCJACR-IJAYZCKESA-N
                        
                    

InChI:

InChI=1S/C20H30O7/c1-18-7-11(23)15(24)19(2,8-21)12(18)5-6-20(9-22)13(18)4-3-10-14(20)17(26)27-16(10)25/h11-13,15-16,21-25H,3-9H2,1-2H3/t11-,12?,13?,15-,16+,18-,19+,20-/m0/s1

Calculated Properties

ALogP:

0.087 lipophilicity

TPSA:

127.45 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003602

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Spongiane diterpenoids

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD12014

Biological Activity Data

No bioactivity data available for this compound.

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