SCS-C000991

spongian-type diterpene

Pathway: Terpenoids Superclass: Diterpenoids

Chemical Structure

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Source Information

N/A

South China Sea

DOI: 10.1002/mrc.4949 · Magnetic Resonance in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

316.4 Da

Threshold ≤ 500

ALogP

3.92

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H28O3

Molecular Weight:

316.4410 Da

SMILES:

CC1(C)C(=O)CC[C@]2(C)[C@H]3CC=C4COC(=O)[C@H]4[C@]3(C)CC[C@@H]12

InChIKey:

                        AAEHMOFXGYZJFR-XIPNHXGNSA-N
                        
                    

InChI:

InChI=1S/C20H28O3/c1-18(2)13-7-9-20(4)14(19(13,3)10-8-15(18)21)6-5-12-11-23-17(22)16(12)20/h5,13-14,16H,6-11H2,1-4H3/t13-,14+,16-,19-,20+/m0/s1

Calculated Properties

ALogP:

3.917 lipophilicity

TPSA:

43.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000991

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

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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