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(3S,8S,11S,14R,16R,17S,20R,24S,29R,32S,33S,35R,38S)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-13,23,36,44-tetrone

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 8303a1ab-4c60-45ed-922e-52fda2bd078a
Taxonomy Benzenoids > Phenanthrenes and derivatives
IUPAC Name (3S,8S,11S,14R,16R,17S,20R,24S,29R,32S,33S,35R,38S)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-13,23,36,44-tetrone
SMILES (Canonical) CC1CC2C(CCC3(C2(CCC4(C3=CC=C5C4=CC(=O)C6(C5(OC7=C(O6)C=C8C(=C7C)C(=O)C=C9C8(CCC2(C9(CCC3(C2CC(C(=O)C3)C)C)C)C)C)C)O)C)C)C)(CC1=O)C
SMILES (Isomeric) C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)[C@@]6([C@]5(OC7=C(O6)C=C8C(=C7C)C(=O)C=C9[C@]8(CC[C@@]2(C9(CC[C@@]3([C@@H]2C[C@H](C(=O)C3)C)C)C)C)C)C)O)C)C)C)(CC1=O)C
InChI InChI=1S/C56H70O7/c1-30-23-41-47(4,28-37(30)58)15-19-51(8)40-14-13-33-34(49(40,6)17-21-52(41,51)9)26-44(60)56(61)55(33,12)63-46-32(3)45-35(25-39(46)62-56)50(7)18-22-53(10)42-24-31(2)38(59)29-48(42,5)16-20-54(53,11)43(50)27-36(45)57/h13-14,25-27,30-31,41-42,61H,15-24,28-29H2,1-12H3/t30-,31-,41-,42+,47+,48+,49+,50+,51-,52+,53+,54?,55+,56-/m1/s1
InChI Key QCUJGLWGIRBTJM-KNCXEXAESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H70O7
Molecular Weight 855.10 g/mol
Exact Mass 854.51215457 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 10.70
Atomic LogP (AlogP) 11.42
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,8S,11S,14R,16R,17S,20R,24S,29R,32S,33S,35R,38S)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-13,23,36,44-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9841 98.41%
Caco-2 - 0.8370 83.70%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8036 80.36%
OATP2B1 inhibitior - 0.7299 72.99%
OATP1B1 inhibitior + 0.8508 85.08%
OATP1B3 inhibitior + 0.8856 88.56%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9930 99.30%
P-glycoprotein inhibitior + 0.7738 77.38%
P-glycoprotein substrate + 0.6242 62.42%
CYP3A4 substrate + 0.7241 72.41%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8374 83.74%
CYP3A4 inhibition - 0.7928 79.28%
CYP2C9 inhibition - 0.9100 91.00%
CYP2C19 inhibition - 0.8765 87.65%
CYP2D6 inhibition - 0.9304 93.04%
CYP1A2 inhibition + 0.5373 53.73%
CYP2C8 inhibition + 0.7534 75.34%
CYP inhibitory promiscuity - 0.9463 94.63%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5702 57.02%
Eye corrosion - 0.9932 99.32%
Eye irritation - 0.9028 90.28%
Skin irritation - 0.5558 55.58%
Skin corrosion - 0.9234 92.34%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7386 73.86%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6945 69.45%
skin sensitisation - 0.8052 80.52%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7213 72.13%
Acute Oral Toxicity (c) III 0.4247 42.47%
Estrogen receptor binding + 0.7580 75.80%
Androgen receptor binding + 0.7827 78.27%
Thyroid receptor binding + 0.6511 65.11%
Glucocorticoid receptor binding + 0.7948 79.48%
Aromatase binding + 0.6866 68.66%
PPAR gamma + 0.7812 78.12%
Honey bee toxicity - 0.7096 70.96%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9955 99.55%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.93% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.66% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.02% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.62% 99.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.37% 93.99%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.02% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.65% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.88% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.52% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.51% 100.00%
CHEMBL1871 P10275 Androgen Receptor 87.44% 96.43%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.30% 97.25%
CHEMBL4208 P20618 Proteasome component C5 85.64% 90.00%
CHEMBL1951 P21397 Monoamine oxidase A 84.83% 91.49%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.45% 82.38%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.28% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.31% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.65% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.13% 96.77%

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 163190666
LOTUS LTS0154288
wikiData Q105218604