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Dimethyl 20,21-dihydroxy-5,8,11,14,17,22,29,32,35,38,41,46-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.03,24.04,17.05,14.08,13.018,23.028,45.029,42.032,41.033,38]hexatetraconta-1(26),18,20,22,27,43,45-heptaene-11,35-dicarboxylate

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

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Internal ID f8f40389-123a-47fb-bcbd-60e2ec15e4b1
Taxonomy Benzenoids > Phenanthrenes and derivatives
IUPAC Name dimethyl 20,21-dihydroxy-5,8,11,14,17,22,29,32,35,38,41,46-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.03,24.04,17.05,14.08,13.018,23.028,45.029,42.032,41.033,38]hexatetraconta-1(26),18,20,22,27,43,45-heptaene-11,35-dicarboxylate
SMILES (Canonical) CC1=C2C=CC3C(C2=CC4=C1OC5C(O4)C6=C(C(=C(C=C6C7(C5C8(CCC9(CCC(CC9C8(CC7)C)(C)C(=O)OC)C)C)C)O)O)C)(CCC1(C3(CCC2(C1CC(CC2)(C)C(=O)OC)C)C)C)C
SMILES (Isomeric) CC1=C2C=CC3C(C2=CC4=C1OC5C(O4)C6=C(C(=C(C=C6C7(C5C8(CCC9(CCC(CC9C8(CC7)C)(C)C(=O)OC)C)C)C)O)O)C)(CCC1(C3(CCC2(C1CC(CC2)(C)C(=O)OC)C)C)C)C
InChI InChI=1S/C60H82O8/c1-33-35-15-16-40-55(7,23-27-58(10)41-31-53(5,49(63)65-13)19-17-51(41,3)21-25-57(40,58)9)36(35)30-39-45(33)68-47-46(67-39)43-34(2)44(62)38(61)29-37(43)56(8)24-28-59(11)42-32-54(6,50(64)66-14)20-18-52(42,4)22-26-60(59,12)48(47)56/h15-16,29-30,40-42,46-48,61-62H,17-28,31-32H2,1-14H3
InChI Key KGXQHWCOFWMMPG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H82O8
Molecular Weight 931.30 g/mol
Exact Mass 930.60096957 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 15.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Dimethyl 20,21-dihydroxy-5,8,11,14,17,22,29,32,35,38,41,46-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.03,24.04,17.05,14.08,13.018,23.028,45.029,42.032,41.033,38]hexatetraconta-1(26),18,20,22,27,43,45-heptaene-11,35-dicarboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.69% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.03% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.17% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.89% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.23% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.12% 96.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.87% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.49% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.47% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.77% 94.00%
CHEMBL4208 P20618 Proteasome component C5 88.32% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.47% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.05% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.08% 94.80%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.76% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.12% 99.17%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.12% 95.58%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.06% 96.38%
CHEMBL3401 O75469 Pregnane X receptor 81.83% 94.73%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 81.81% 91.79%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.58% 82.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.04% 92.62%
CHEMBL233 P35372 Mu opioid receptor 80.04% 97.93%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163057894
LOTUS LTS0156484
wikiData Q105141033