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[(1R,5R,7R,9R,10R,12S,18R,20R,22R,23S,25R)-9-hydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-7-yl] acetate

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 fdb35acc-0503-4909-b67d-e0302dbfeeb5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(1R,5R,7R,9R,10R,12S,18R,20R,22R,23S,25R)-9-hydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-7-yl] acetate
SMILES (Canonical) CC1CC(C2C(O1)OC3C=C4CC5C6(O5)C(C4(CC3O2)C)CCC7(C6(CC(C7C8=CC(=O)OC8)OC(=O)C)O)C)OC
SMILES (Isomeric) C[C@@H]1C[C@H]([C@H]2[C@H](O1)OC3C=C4C[C@H]5[C@]6(O5)C([C@]4(C[C@H]3O2)C)CC[C@]7([C@@]6(C[C@H](C7C8=CC(=O)OC8)OC(=O)C)O)C)OC
InChI InChI=1S/C32H42O10/c1-15-8-20(36-5)27-28(38-15)41-19-10-18-11-24-32(42-24)23(29(18,3)12-21(19)40-27)6-7-30(4)26(17-9-25(34)37-14-17)22(39-16(2)33)13-31(30,32)35/h9-10,15,19-24,26-28,35H,6-8,11-14H2,1-5H3/t15-,19?,20-,21-,22-,23?,24+,26?,27+,28-,29+,30-,31-,32-/m1/s1
InChI Key LFBZSSHTHCDZHY-COHSSOJCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H42O10
Molecular Weight 586.70 g/mol
Exact Mass 586.27779753 g/mol
Topological Polar Surface Area (TPSA) 122.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 2.75
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,5R,7R,9R,10R,12S,18R,20R,22R,23S,25R)-9-hydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-7-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9837 98.37%
Caco-2 - 0.7941 79.41%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8262 82.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8146 81.46%
OATP1B3 inhibitior + 0.9604 96.04%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7864 78.64%
BSEP inhibitior + 0.9278 92.78%
P-glycoprotein inhibitior + 0.7493 74.93%
P-glycoprotein substrate + 0.7358 73.58%
CYP3A4 substrate + 0.7406 74.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8996 89.96%
CYP3A4 inhibition - 0.7041 70.41%
CYP2C9 inhibition - 0.7758 77.58%
CYP2C19 inhibition - 0.8794 87.94%
CYP2D6 inhibition - 0.9409 94.09%
CYP1A2 inhibition - 0.8460 84.60%
CYP2C8 inhibition + 0.7344 73.44%
CYP inhibitory promiscuity - 0.9426 94.26%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5130 51.30%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9275 92.75%
Skin irritation - 0.5770 57.70%
Skin corrosion - 0.9269 92.69%
Ames mutagenesis - 0.5870 58.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6422 64.22%
Micronuclear - 0.6000 60.00%
Hepatotoxicity + 0.6157 61.57%
skin sensitisation - 0.8870 88.70%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.4715 47.15%
Acute Oral Toxicity (c) I 0.6369 63.69%
Estrogen receptor binding + 0.7531 75.31%
Androgen receptor binding + 0.7727 77.27%
Thyroid receptor binding - 0.5259 52.59%
Glucocorticoid receptor binding + 0.7852 78.52%
Aromatase binding + 0.6805 68.05%
PPAR gamma + 0.6617 66.17%
Honey bee toxicity - 0.6283 62.83%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9746 97.46%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.55% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.60% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.45% 85.14%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 94.62% 85.30%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.36% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.75% 100.00%
CHEMBL2581 P07339 Cathepsin D 89.90% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.05% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.74% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.61% 97.09%
CHEMBL4072 P07858 Cathepsin B 87.97% 93.67%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.66% 81.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.42% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.22% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.94% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.85% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.77% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 84.81% 91.19%
CHEMBL1902 P62942 FK506-binding protein 1A 83.61% 97.05%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.59% 97.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.14% 97.36%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.44% 94.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.16% 99.23%
CHEMBL4208 P20618 Proteasome component C5 82.11% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.09% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.49% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.26% 95.56%

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.
Elaeodendron buchananii

Cross-Links

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PubChem 163060744
LOTUS LTS0147445
wikiData Q105150948