SCS-C003000

isogeoditin B

Pathway: Terpenoids Superclass: Triterpenoids Class: Malabaricane triterpenoids

Chemical Structure

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Source Information

Rhabdastrella distincta (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Tetractinellida Family Ancorinidae Genus Rhabdastrella Species Rhabdastrella distincta

Hainan Island

DOI: 10.1021/np040145+ · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

494.7 Da

Threshold ≤ 500

ALogP

6.28

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C31H42O5

Molecular Weight:

494.6720 Da

SMILES:

CC(=O)/C=C\C(=O)/C(C)=C/C=C/C(C)=C1\C(=O)C[C@@H]2[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C

InChIKey:

                        CDPPOXOHMOXLAH-PFMLSLLKSA-N
                        
                    

InChI:

InChI=1S/C31H42O5/c1-19(23(34)13-12-21(3)32)10-9-11-20(2)28-24(35)18-26-30(7)17-15-27(36-22(4)33)29(5,6)25(30)14-16-31(26,28)8/h9-13,25-27H,14-18H2,1-8H3/b11-9+,13-12-,19-10+,28-20+/t25-,26+,27-,30-,31-/m0/s1

Calculated Properties

ALogP:

6.283 lipophilicity

TPSA:

77.51 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6129 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003000

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Triterpenoids

NPClassifier Class:

Malabaricane triterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD14377

Biological Activity Data

No bioactivity data available for this compound.

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