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3,13,15,25,35,37-Hexahydroxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,38-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione

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 950c1d2f-767b-424d-9987-9b4a5df08027
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 3,13,15,25,35,37-hexahydroxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,38-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C77H130O20/c1-45-22-28-56(78)36-60-19-17-21-62(95-60)43-71(91-15)52(8)68(82)44-69(83)53(9)77(55(11)76(87)48(4)27-31-64-41-66(89-13)35-50(6)93-64)97-74(85)33-25-46(2)23-29-57(79)37-59-18-16-20-61(94-59)42-70(90-14)51(7)67(81)38-58(80)39-72(96-73(84)32-24-45)54(10)75(86)47(3)26-30-63-40-65(88-12)34-49(5)92-63/h16-19,22-25,32-33,47-72,75-83,86-87H,20-21,26-31,34-44H2,1-15H3
InChI Key IVRBMZIEOXIAAG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C77H130O20
Molecular Weight 1375.80 g/mol
Exact Mass 1374.91554653 g/mol
Topological Polar Surface Area (TPSA) 288.00 Ų
XlogP 10.10
Atomic LogP (AlogP) 9.86
H-Bond Acceptor 20
H-Bond Donor 8
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,13,15,25,35,37-Hexahydroxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,38-pentamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7975 79.75%
Caco-2 - 0.8603 86.03%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7502 75.02%
OATP2B1 inhibitior - 0.7317 73.17%
OATP1B1 inhibitior + 0.8322 83.22%
OATP1B3 inhibitior + 0.8892 88.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9824 98.24%
P-glycoprotein inhibitior + 0.7435 74.35%
P-glycoprotein substrate + 0.7499 74.99%
CYP3A4 substrate + 0.7194 71.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8848 88.48%
CYP3A4 inhibition - 0.6493 64.93%
CYP2C9 inhibition - 0.9144 91.44%
CYP2C19 inhibition - 0.8806 88.06%
CYP2D6 inhibition - 0.9230 92.30%
CYP1A2 inhibition - 0.9003 90.03%
CYP2C8 inhibition + 0.6457 64.57%
CYP inhibitory promiscuity - 0.9365 93.65%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7080 70.80%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8977 89.77%
Skin irritation - 0.6471 64.71%
Skin corrosion - 0.9490 94.90%
Ames mutagenesis - 0.6083 60.83%
Human Ether-a-go-go-Related Gene inhibition + 0.7862 78.62%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.5945 59.45%
skin sensitisation - 0.8772 87.72%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6355 63.55%
Acute Oral Toxicity (c) I 0.3158 31.58%
Estrogen receptor binding + 0.7777 77.77%
Androgen receptor binding + 0.7046 70.46%
Thyroid receptor binding + 0.6723 67.23%
Glucocorticoid receptor binding + 0.8001 80.01%
Aromatase binding + 0.5509 55.09%
PPAR gamma + 0.8180 81.80%
Honey bee toxicity - 0.7188 71.88%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9575 95.75%

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 93.08% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 93.07% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.11% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.85% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.13% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.57% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.15% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.05% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.54% 94.45%
CHEMBL4208 P20618 Proteasome component C5 84.52% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.78% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.58% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.24% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.47% 96.47%
CHEMBL2996 Q05655 Protein kinase C delta 80.36% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.32% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.09% 89.00%

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 74052228
LOTUS LTS0136642
wikiData Q105121238