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dimethyl (3S,4R,5R,8S,11R,13R,14S,17R,24R,31R,32R,35S,38R,40R,41S,44R)-20,21-dihydroxy-5,8,11,14,17,22,27,32,35,38,41,44-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.03,24.04,17.05,14.08,13.018,23.028,45.031,44.032,41.035,40]hexatetraconta-1(26),18,20,22,27,29,45-heptaene-11,38-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 f55e4f11-638d-42a2-ae9a-e338cd38627e
Taxonomy Benzenoids > Phenanthrenes and derivatives
IUPAC Name dimethyl (3S,4R,5R,8S,11R,13R,14S,17R,24R,31R,32R,35S,38R,40R,41S,44R)-20,21-dihydroxy-5,8,11,14,17,22,27,32,35,38,41,44-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.03,24.04,17.05,14.08,13.018,23.028,45.031,44.032,41.035,40]hexatetraconta-1(26),18,20,22,27,29,45-heptaene-11,38-dicarboxylate
SMILES (Canonical) CC1=C2C=CC3C(C2=CC4=C1OC5C(O4)C6C(CCC7(C6(CCC8(C7CC(CC8)(C)C(=O)OC)C)C)C)(C9=CC(=C(C(=C59)C)O)O)C)(CCC1(C3(CCC2(C1CC(CC2)(C)C(=O)OC)C)C)C)C
SMILES (Isomeric) CC1=C2C=C[C@H]3[C@](C2=CC4=C1O[C@H]5[C@@H](O4)[C@H]6[C@@](CC[C@@]7([C@@]6(CC[C@@]8([C@H]7C[C@](CC8)(C)C(=O)OC)C)C)C)(C9=CC(=C(C(=C59)C)O)O)C)(CC[C@@]1([C@@]3(CC[C@@]2([C@H]1C[C@](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)68-46-43-34(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(56)47(46)67-39/h15-16,29-30,40-42,46-48,61-62H,17-28,31-32H2,1-14H3/t40-,41+,42+,46+,47+,48-,51+,52+,53+,54+,55-,56-,57+,58-,59-,60+/m0/s1
InChI Key CKFDZJHGODISFO-HAJUMQQYSA-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
Atomic LogP (AlogP) 13.56
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of dimethyl (3S,4R,5R,8S,11R,13R,14S,17R,24R,31R,32R,35S,38R,40R,41S,44R)-20,21-dihydroxy-5,8,11,14,17,22,27,32,35,38,41,44-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.03,24.04,17.05,14.08,13.018,23.028,45.031,44.032,41.035,40]hexatetraconta-1(26),18,20,22,27,29,45-heptaene-11,38-dicarboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8954 89.54%
Caco-2 - 0.8413 84.13%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7660 76.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8598 85.98%
OATP1B3 inhibitior + 0.9048 90.48%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9842 98.42%
P-glycoprotein inhibitior + 0.7739 77.39%
P-glycoprotein substrate + 0.6216 62.16%
CYP3A4 substrate + 0.7141 71.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7785 77.85%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.9336 93.36%
CYP2C19 inhibition - 0.8593 85.93%
CYP2D6 inhibition - 0.9363 93.63%
CYP1A2 inhibition - 0.6168 61.68%
CYP2C8 inhibition + 0.7783 77.83%
CYP inhibitory promiscuity - 0.9472 94.72%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6133 61.33%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.7268 72.68%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.5154 51.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6674 66.74%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6881 68.81%
skin sensitisation - 0.8825 88.25%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7894 78.94%
Acute Oral Toxicity (c) III 0.4848 48.48%
Estrogen receptor binding + 0.7588 75.88%
Androgen receptor binding + 0.7740 77.40%
Thyroid receptor binding + 0.6250 62.50%
Glucocorticoid receptor binding + 0.7681 76.81%
Aromatase binding + 0.6693 66.93%
PPAR gamma + 0.7913 79.13%
Honey bee toxicity - 0.7158 71.58%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 1.0000 100.00%

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%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.67% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 92.64% 83.82%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.08% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.95% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.23% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.87% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.49% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.43% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.53% 94.00%
CHEMBL4208 P20618 Proteasome component C5 88.14% 90.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.81% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.47% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.82% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.16% 94.80%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.76% 96.95%
CHEMBL233 P35372 Mu opioid receptor 83.62% 97.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.34% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.04% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.29% 95.58%
CHEMBL3401 O75469 Pregnane X receptor 81.83% 94.73%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.38% 82.38%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.88% 97.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.29% 100.00%

Plants that contains it

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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

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PubChem 10653407
LOTUS LTS0216725
wikiData Q104962281