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(1R,3S,5R,6S,7R,10S,13R)-3,6-dihydroxy-11,11-dimethyl-5-[(3R,5S)-3-methyl-5-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-2-oxooxolan-3-yl]-12,16-dioxatetracyclo[8.6.0.01,13.03,7]hexadecan-15-one

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 088a1acd-7a6d-4c44-94c0-c55ca06e6bcf
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name (1R,3S,5R,6S,7R,10S,13R)-3,6-dihydroxy-11,11-dimethyl-5-[(3R,5S)-3-methyl-5-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-2-oxooxolan-3-yl]-12,16-dioxatetracyclo[8.6.0.01,13.03,7]hexadecan-15-one
SMILES (Canonical) CC1=CC(=CC(C)C2CC(C(=O)O2)(C)C3CC4(CC56C(CCC4C3O)C(OC5CC(=O)O6)(C)C)O)OC1=O
SMILES (Isomeric) CC1=C/C(=C/[C@@H](C)[C@@H]2C[C@](C(=O)O2)(C)[C@H]3C[C@@]4(C[C@@]56[C@@H](CC[C@@H]4[C@H]3O)C(O[C@@H]5CC(=O)O6)(C)C)O)/OC1=O
InChI InChI=1S/C29H38O9/c1-14(8-16-9-15(2)24(32)35-16)19-12-27(5,25(33)36-19)18-11-28(34)13-29-20(7-6-17(28)23(18)31)26(3,4)37-21(29)10-22(30)38-29/h8-9,14,17-21,23,31,34H,6-7,10-13H2,1-5H3/b16-8-/t14-,17-,18+,19+,20+,21-,23-,27-,28+,29-/m1/s1
InChI Key JHWGOEMQQFMBKC-VVHACTGSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H38O9
Molecular Weight 530.60 g/mol
Exact Mass 530.25158279 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.72
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3S,5R,6S,7R,10S,13R)-3,6-dihydroxy-11,11-dimethyl-5-[(3R,5S)-3-methyl-5-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-2-oxooxolan-3-yl]-12,16-dioxatetracyclo[8.6.0.01,13.03,7]hexadecan-15-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9631 96.31%
Caco-2 - 0.7705 77.05%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5845 58.45%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8448 84.48%
OATP1B3 inhibitior + 0.9237 92.37%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.9549 95.49%
P-glycoprotein inhibitior + 0.6966 69.66%
P-glycoprotein substrate + 0.5516 55.16%
CYP3A4 substrate + 0.7012 70.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8820 88.20%
CYP3A4 inhibition - 0.7047 70.47%
CYP2C9 inhibition - 0.6827 68.27%
CYP2C19 inhibition - 0.7742 77.42%
CYP2D6 inhibition - 0.9484 94.84%
CYP1A2 inhibition - 0.7204 72.04%
CYP2C8 inhibition + 0.6537 65.37%
CYP inhibitory promiscuity - 0.9434 94.34%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4782 47.82%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9363 93.63%
Skin irritation - 0.5245 52.45%
Skin corrosion - 0.9050 90.50%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4023 40.23%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8203 82.03%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8503 85.03%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5647 56.47%
Acute Oral Toxicity (c) I 0.4330 43.30%
Estrogen receptor binding + 0.8192 81.92%
Androgen receptor binding + 0.7135 71.35%
Thyroid receptor binding + 0.5936 59.36%
Glucocorticoid receptor binding + 0.7735 77.35%
Aromatase binding + 0.7837 78.37%
PPAR gamma + 0.6597 65.97%
Honey bee toxicity - 0.6803 68.03%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9779 97.79%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.93% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.77% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.66% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.64% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 91.95% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.15% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.40% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.61% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.85% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.27% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.25% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.04% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.08% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.70% 93.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.37% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.31% 92.86%
CHEMBL2535 P11166 Glucose transporter 84.18% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.44% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.16% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.90% 93.56%
CHEMBL325 Q13547 Histone deacetylase 1 81.87% 95.92%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.35% 96.61%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.83% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.70% 93.03%
CHEMBL221 P23219 Cyclooxygenase-1 80.56% 90.17%

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.
Schisandra arisanensis

Cross-Links

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PubChem 162941023
LOTUS LTS0088957
wikiData Q105128519