SCS-C003056

sarcrassin B

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton crassocaule (NA)

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

Hainan Island

DOI: 10.1021/np050499g · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

392.5 Da

Threshold ≤ 500

ALogP

3.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H32O6

Molecular Weight:

392.4920 Da

SMILES:

COC(=O)/C1=C\[C@@H]2O[C@@]2(C(C)C)CC/C(C(=O)OC)=C/CC[C@]2(C)O[C@H]2CC1

InChIKey:

                        CMMSHXJIVVKGEQ-FATJGTHQSA-N
                        
                    

InChI:

InChI=1S/C22H32O6/c1-14(2)22-12-10-15(19(23)25-4)7-6-11-21(3)17(27-21)9-8-16(20(24)26-5)13-18(22)28-22/h7,13-14,17-18H,6,8-12H2,1-5H3/b15-7-,16-13-/t17-,18-,21-,22+/m0/s1

Calculated Properties

ALogP:

3.490 lipophilicity

TPSA:

77.66 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7273 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003056

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD16202

Biological Activity Data

No bioactivity data available for this compound.

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