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6-Hydroxysandoricin

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 d970a9d3-2d73-4657-ad7b-a9351da0391a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name methyl 2-[5,11-diacetyloxy-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate
SMILES (Canonical) CC(=O)OC1CC2C(=C)C3(C1(C(OC(=O)C3O)C4=COC=C4)C)OC5C2(C(C(C(C5)OC(=O)C)(C)C)C(C(=O)OC)O)C
SMILES (Isomeric) CC(=O)OC1CC2C(=C)C3(C1(C(OC(=O)C3O)C4=COC=C4)C)OC5C2(C(C(C(C5)OC(=O)C)(C)C)C(C(=O)OC)O)C
InChI InChI=1S/C31H40O12/c1-14-18-11-21(41-16(3)33)30(7)25(17-9-10-39-13-17)42-27(37)24(35)31(14,30)43-20-12-19(40-15(2)32)28(4,5)23(29(18,20)6)22(34)26(36)38-8/h9-10,13,18-25,34-35H,1,11-12H2,2-8H3
InChI Key NKHYHRMLCJNKHW-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H40O12
Molecular Weight 604.60 g/mol
Exact Mass 604.25197671 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.41
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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133585-56-5
Sandoricin, 6-hydroxy-
DTXSID60928195
CHEBI:185400
methyl 2-[5,11-diacetyloxy-13-(furan-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate
4-(Furan-3-yl)-1-hydroxy-8-(1-hydroxy-2-methoxy-2-oxoethyl)-4a,7a,9,9-tetramethyl-13-methylidene-2-oxododecahydro-4H-7,12a-methanopyrano[4,3-b][1]benzoxocine-5,10-diyl diacetate
D-Homo-24-nor-17-oxa-6,7-secochola-7,20,22-triene-6-carboxylic acid, 3,12-bis(acetyloxy)-1,14:21,23-diepoxy-6,15-dihydroxy-4,4-dimethyl-16-oxo-, methyl ester, (1alpha,3beta,5beta,6R,12alpha,13alpha,14beta,15beta,17aalpha)-
methyl 2-[5,11-diacetyloxy-13-(uran-3-yl)-16-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]-2-hydroxyacetate

2D Structure

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2D Structure of 6-Hydroxysandoricin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9808 98.08%
Caco-2 - 0.7993 79.93%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7529 75.29%
OATP2B1 inhibitior - 0.7150 71.50%
OATP1B1 inhibitior - 0.3314 33.14%
OATP1B3 inhibitior - 0.5149 51.49%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6612 66.12%
P-glycoprotein inhibitior + 0.7634 76.34%
P-glycoprotein substrate + 0.6859 68.59%
CYP3A4 substrate + 0.7211 72.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8380 83.80%
CYP3A4 inhibition + 0.6694 66.94%
CYP2C9 inhibition - 0.7798 77.98%
CYP2C19 inhibition - 0.7353 73.53%
CYP2D6 inhibition - 0.9140 91.40%
CYP1A2 inhibition - 0.8730 87.30%
CYP2C8 inhibition + 0.6316 63.16%
CYP inhibitory promiscuity - 0.7187 71.87%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.4323 43.23%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.8759 87.59%
Skin irritation - 0.7018 70.18%
Skin corrosion - 0.9274 92.74%
Ames mutagenesis - 0.6464 64.64%
Human Ether-a-go-go-Related Gene inhibition + 0.6718 67.18%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.5290 52.90%
skin sensitisation - 0.7394 73.94%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.6592 65.92%
Acute Oral Toxicity (c) I 0.3898 38.98%
Estrogen receptor binding + 0.7893 78.93%
Androgen receptor binding + 0.7435 74.35%
Thyroid receptor binding + 0.6133 61.33%
Glucocorticoid receptor binding + 0.7759 77.59%
Aromatase binding + 0.7206 72.06%
PPAR gamma + 0.7539 75.39%
Honey bee toxicity - 0.6166 61.66%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9898 98.98%

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 99.43% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.47% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.78% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.15% 89.00%
CHEMBL2581 P07339 Cathepsin D 89.24% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.03% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.73% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.15% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.90% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.29% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.70% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.54% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 83.14% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.09% 99.17%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.69% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.67% 92.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.19% 92.88%

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.
Sandoricum koetjape

Cross-Links

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PubChem 196858
LOTUS LTS0012297
wikiData Q82902946