SCS-C003422

dichotellide D

Pathway: Terpenoids Superclass: Diterpenoids Class: Briarane diterpenoids

Chemical Structure

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Source Information

Dichotella gemmacea (gorgonian)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Scleralcyonacea Family Ellisellidae Genus Dichotella Species Dichotella gemmacea

Sanya Meishan

DOI: 10.1016/j.tet.2010.11.087 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

769.0 Da

Threshold ≤ 500

ALogP

3.44

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C31H42ClIO12

Molecular Weight:

769.0220 Da

SMILES:

CC(=O)O[C@H]1CC[C@]2(CI)O[C@]3([C@@H](C)C(=O)O[C@H]3[C@H]2Cl)[C@@H](OC(C)=O)[C@H]2[C@@]3(CO3)[C@H](OC(=O)CC(C)C)C[C@H](OC(C)=O)[C@]12C

InChIKey:

                        MMKVPTYBNWIWFP-DFEGKTEDSA-N
                        
                    

InChI:

InChI=1S/C31H42ClIO12/c1-14(2)10-22(37)43-21-11-20(41-17(5)35)28(7)19(40-16(4)34)8-9-29(12-33)24(32)26-31(45-29,15(3)27(38)44-26)25(42-18(6)36)23(28)30(21)13-39-30/h14-15,19-21,23-26H,8-13H2,1-7H3/t15-,19-,20-,21+,23+,24+,25-,26-,28-,29+,30+,31+/m0/s1

Calculated Properties

ALogP:

3.440 lipophilicity

TPSA:

153.26 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.8387 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003422

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Briarane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD21660

Biological Activity Data

No bioactivity data available for this compound.

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