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methyl 2-[(1S,3R,4R,5S,7S,8S,9S,10S,11S,12S,16R)-5-acetyloxy-12-(furan-3-yl)-4,10-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-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 ea2ecb8a-1780-4172-b826-df5e2b2c668f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name methyl 2-[(1S,3R,4R,5S,7S,8S,9S,10S,11S,12S,16R)-5-acetyloxy-12-(furan-3-yl)-4,10-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-7-yl]acetate
SMILES (Canonical) CC1C(=O)C2C(C3(C1(CC(=O)OC3C4=COC=C4)OC5C2(C(C(C(C5O)OC(=O)C)(C)C)CC(=O)OC)C)C)O
SMILES (Isomeric) C[C@H]1C(=O)[C@@H]2[C@@H]([C@@]3([C@@]1(CC(=O)O[C@H]3C4=COC=C4)O[C@@H]5[C@]2([C@H](C([C@@H]([C@@H]5O)OC(=O)C)(C)C)CC(=O)OC)C)C)O
InChI InChI=1S/C29H38O11/c1-13-20(33)19-22(35)28(6)23(15-8-9-37-12-15)39-18(32)11-29(13,28)40-25-21(34)24(38-14(2)30)26(3,4)16(27(19,25)5)10-17(31)36-7/h8-9,12-13,16,19,21-25,34-35H,10-11H2,1-7H3/t13-,16-,19+,21-,22-,23-,24+,25-,27-,28-,29-/m0/s1
InChI Key QISJGMCPWNZFSQ-QYHDNHMUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H38O11
Molecular Weight 562.60 g/mol
Exact Mass 562.24141202 g/mol
Topological Polar Surface Area (TPSA) 159.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 2.13
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 2-[(1S,3R,4R,5S,7S,8S,9S,10S,11S,12S,16R)-5-acetyloxy-12-(furan-3-yl)-4,10-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.01,11.03,8]heptadecan-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 + 0.9204 92.04%
Caco-2 - 0.7869 78.69%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7546 75.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.4485 44.85%
OATP1B3 inhibitior - 0.2556 25.56%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8548 85.48%
P-glycoprotein inhibitior + 0.7742 77.42%
P-glycoprotein substrate + 0.6247 62.47%
CYP3A4 substrate + 0.6973 69.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8222 82.22%
CYP3A4 inhibition - 0.7506 75.06%
CYP2C9 inhibition - 0.8229 82.29%
CYP2C19 inhibition - 0.8240 82.40%
CYP2D6 inhibition - 0.8766 87.66%
CYP1A2 inhibition - 0.9582 95.82%
CYP2C8 inhibition + 0.6783 67.83%
CYP inhibitory promiscuity - 0.7602 76.02%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4446 44.46%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.8810 88.10%
Skin irritation - 0.7814 78.14%
Skin corrosion - 0.9235 92.35%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3615 36.15%
Micronuclear - 0.5441 54.41%
Hepatotoxicity + 0.5672 56.72%
skin sensitisation - 0.8714 87.14%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5579 55.79%
Acute Oral Toxicity (c) III 0.4336 43.36%
Estrogen receptor binding + 0.7571 75.71%
Androgen receptor binding + 0.7076 70.76%
Thyroid receptor binding + 0.5988 59.88%
Glucocorticoid receptor binding + 0.7495 74.95%
Aromatase binding + 0.7014 70.14%
PPAR gamma + 0.6832 68.32%
Honey bee toxicity - 0.7229 72.29%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8992 89.92%

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 98.93% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.93% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.89% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.68% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 90.15% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.11% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.92% 94.80%
CHEMBL2581 P07339 Cathepsin D 85.75% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.32% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.19% 92.62%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.88% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.06% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.42% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.09% 86.33%
CHEMBL4208 P20618 Proteasome component C5 82.32% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.03% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 81.45% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.91% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 80.42% 83.82%

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.
Cipadessa baccifera

Cross-Links

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PubChem 122179349
LOTUS LTS0205607
wikiData Q105221754