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3,4,13,15,25,35,37-Heptahydroxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-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 3dae82e4-17a3-4e88-b41d-c5f4bfad181e
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 3,4,13,15,25,35,37-heptahydroxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-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/C78H132O21/c1-44-23-28-56(79)36-57-19-17-21-59(96-57)40-71(92-15)50(7)65(80)42-68(83)53(10)78(55(12)76(89)47(4)27-30-62-38-64(91-14)35-49(6)95-62)99-74(87)32-25-45(2)33-69(84)70(85)39-58-20-18-22-60(97-58)41-72(93-16)51(8)66(81)43-67(82)52(9)77(98-73(86)31-24-44)54(11)75(88)46(3)26-29-61-37-63(90-13)34-48(5)94-61/h17-20,23-25,31-33,46-72,75-85,88-89H,21-22,26-30,34-43H2,1-16H3
InChI Key OUHHMOKGNAPPAY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C78H132O21
Molecular Weight 1405.90 g/mol
Exact Mass 1404.92611121 g/mol
Topological Polar Surface Area (TPSA) 309.00 Ų
XlogP 9.40
Atomic LogP (AlogP) 9.08
H-Bond Acceptor 21
H-Bond Donor 9
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,4,13,15,25,35,37-Heptahydroxy-11,33-bis[3-hydroxy-6-(4-methoxy-6-methyloxan-2-yl)-4-methylhexan-2-yl]-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-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 + 0.5480 54.80%
Caco-2 - 0.8601 86.01%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7210 72.10%
OATP2B1 inhibitior - 0.7324 73.24%
OATP1B1 inhibitior + 0.8241 82.41%
OATP1B3 inhibitior + 0.8587 85.87%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9749 97.49%
P-glycoprotein inhibitior + 0.7425 74.25%
P-glycoprotein substrate + 0.7341 73.41%
CYP3A4 substrate + 0.7158 71.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8833 88.33%
CYP3A4 inhibition - 0.8033 80.33%
CYP2C9 inhibition - 0.9176 91.76%
CYP2C19 inhibition - 0.8421 84.21%
CYP2D6 inhibition - 0.9223 92.23%
CYP1A2 inhibition - 0.9214 92.14%
CYP2C8 inhibition + 0.6371 63.71%
CYP inhibitory promiscuity - 0.9761 97.61%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7061 70.61%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.8974 89.74%
Skin irritation - 0.6300 63.00%
Skin corrosion - 0.9454 94.54%
Ames mutagenesis - 0.5983 59.83%
Human Ether-a-go-go-Related Gene inhibition + 0.7833 78.33%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5892 58.92%
skin sensitisation - 0.8825 88.25%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6619 66.19%
Acute Oral Toxicity (c) III 0.3753 37.53%
Estrogen receptor binding + 0.7833 78.33%
Androgen receptor binding + 0.7147 71.47%
Thyroid receptor binding + 0.6883 68.83%
Glucocorticoid receptor binding + 0.8056 80.56%
Aromatase binding + 0.5690 56.90%
PPAR gamma + 0.8251 82.51%
Honey bee toxicity - 0.7057 70.57%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9494 94.94%

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
CHEMBL3401 O75469 Pregnane X receptor 94.78% 94.73%
CHEMBL2581 P07339 Cathepsin D 93.94% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.93% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.45% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.30% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.94% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.78% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.49% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.15% 90.71%
CHEMBL4208 P20618 Proteasome component C5 83.83% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.43% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.17% 91.07%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.00% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.72% 97.21%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.60% 94.80%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.40% 96.47%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.96% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.27% 89.00%

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 74052227
LOTUS LTS0244342
wikiData Q105200136