PlantaeDB Logo
Login Sign-up

Donghaesulfin B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID 4873b289-16ab-4b9f-8df2-0723db8f34aa
Taxonomy Benzenoids > Phenanthrenes and derivatives > Phenanthrols
IUPAC Name (3R,4S,7R,12S)-6-[[(3R,4S,7S,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-1-one
SMILES (Canonical) CC1CC(=O)C2=C3C(C4=C(C(C3=C(C=C2C1O)SC5=C6C(C7=C(C=CC=C7OC)C(C6=C8C(=O)CC(C(C8=C5)O)C)O)OC)OC)C(=CC=C4)OC)O
SMILES (Isomeric) C[C@@H]1CC(=O)C2=C3[C@H](C4=C([C@H](C3=C(C=C2[C@H]1O)SC5=C6[C@H](C7=C(C=CC=C7OC)[C@@H](C6=C8C(=O)C[C@H]([C@@H](C8=C5)O)C)O)OC)OC)C(=CC=C4)OC)O
InChI InChI=1S/C42H42O10S/c1-17-13-23(43)29-21(37(17)45)15-27(33-35(29)39(47)19-9-7-11-25(49-3)31(19)41(33)51-5)53-28-16-22-30(24(44)14-18(2)38(22)46)36-34(28)42(52-6)32-20(40(36)48)10-8-12-26(32)50-4/h7-12,15-18,37-42,45-48H,13-14H2,1-6H3/t17-,18-,37+,38+,39+,40+,41-,42+/m1/s1
InChI Key CAABZWMUMPQUKQ-IPJKXJCGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H42O10S
Molecular Weight 738.80 g/mol
Exact Mass 738.24986871 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 3.30

Synonyms

Top
Donghaesulphin b
(3R,4S,7R,12S)-6-(((3R,4S,7S,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo(a)anthracen-6-yl)sulfanyl)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-benzo(a)anthracen-1-one
(3R,4S,7R,12S)-6-[[(3R,4S,7S,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-1-one
RefChem:135623
CHEBI:209745
(3R,4S,7R,12S)-6-[[(3R,4S,7S,12S)-4,12-dihydroxy-7,8-dimethoxy-3-methyl-1-oxo-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-6-yl]sulanyl]-4,12-dihydroxy-7,8-dimethoxy-3-methyl-3,4,7,12-tetrahydro-2H-benzo[a]anthracen-1-one

2D Structure

Top
2D Structure of Donghaesulfin B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.71% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.82% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.67% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.31% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.54% 95.56%
CHEMBL2535 P11166 Glucose transporter 90.60% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.40% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.28% 85.14%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 85.59% 94.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.55% 90.71%
CHEMBL1902 P62942 FK506-binding protein 1A 82.81% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.77% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.47% 93.03%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

Top
PubChem 146683201
LOTUS LTS0137148
wikiData Q104950807