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(4',7-diacetyloxy-3,4-dihydroxy-7'-methoxy-2',3,5'a,6,6',9,9'b-heptamethyl-8',10-dioxospiro[11-oxatricyclo[7.2.1.01,6]dodecane-2,3'-2,3a,4,5,9,9a-hexahydro-1H-cyclopenta[a]naphthalene]-5-yl) benzoate

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 477eaa97-3619-4bed-a1d5-ffb80c3ca3ed
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name (4',7-diacetyloxy-3,4-dihydroxy-7'-methoxy-2',3,5'a,6,6',9,9'b-heptamethyl-8',10-dioxospiro[11-oxatricyclo[7.2.1.01,6]dodecane-2,3'-2,3a,4,5,9,9a-hexahydro-1H-cyclopenta[a]naphthalene]-5-yl) benzoate
SMILES (Canonical) CC1CC2(C3CC(=O)C(=C(C3(CC(C2C14C(C(C(C5(C46CC(CC5OC(=O)C)(C(=O)O6)C)C)OC(=O)C7=CC=CC=C7)O)(C)O)OC(=O)C)C)C)OC)C
SMILES (Isomeric) CC1CC2(C3CC(=O)C(=C(C3(CC(C2C14C(C(C(C5(C46CC(CC5OC(=O)C)(C(=O)O6)C)C)OC(=O)C7=CC=CC=C7)O)(C)O)OC(=O)C)C)C)OC)C
InChI InChI=1S/C42H54O12/c1-21-17-38(7)28-16-26(45)30(50-10)22(2)37(28,6)18-27(51-23(3)43)31(38)42(21)40(9,49)32(46)33(53-34(47)25-14-12-11-13-15-25)39(8)29(52-24(4)44)19-36(5)20-41(39,42)54-35(36)48/h11-15,21,27-29,31-33,46,49H,16-20H2,1-10H3
InChI Key LYQKLKNQIDEUTR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H54O12
Molecular Weight 750.90 g/mol
Exact Mass 750.36152715 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.87
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4',7-diacetyloxy-3,4-dihydroxy-7'-methoxy-2',3,5'a,6,6',9,9'b-heptamethyl-8',10-dioxospiro[11-oxatricyclo[7.2.1.01,6]dodecane-2,3'-2,3a,4,5,9,9a-hexahydro-1H-cyclopenta[a]naphthalene]-5-yl) benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9712 97.12%
Caco-2 - 0.8370 83.70%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6095 60.95%
OATP2B1 inhibitior - 0.7218 72.18%
OATP1B1 inhibitior + 0.8535 85.35%
OATP1B3 inhibitior + 0.9112 91.12%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9871 98.71%
P-glycoprotein inhibitior + 0.8217 82.17%
P-glycoprotein substrate + 0.6178 61.78%
CYP3A4 substrate + 0.7151 71.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8789 87.89%
CYP3A4 inhibition - 0.5108 51.08%
CYP2C9 inhibition - 0.7895 78.95%
CYP2C19 inhibition - 0.7079 70.79%
CYP2D6 inhibition - 0.9369 93.69%
CYP1A2 inhibition - 0.5443 54.43%
CYP2C8 inhibition + 0.7603 76.03%
CYP inhibitory promiscuity - 0.8604 86.04%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4677 46.77%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9059 90.59%
Skin irritation - 0.6204 62.04%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7426 74.26%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.5348 53.48%
skin sensitisation - 0.8255 82.55%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5110 51.10%
Acute Oral Toxicity (c) I 0.3343 33.43%
Estrogen receptor binding + 0.7718 77.18%
Androgen receptor binding + 0.7590 75.90%
Thyroid receptor binding + 0.6070 60.70%
Glucocorticoid receptor binding + 0.7866 78.66%
Aromatase binding + 0.6922 69.22%
PPAR gamma + 0.7744 77.44%
Honey bee toxicity - 0.6857 68.57%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9974 99.74%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.28% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 96.90% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.65% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.79% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.80% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.16% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.13% 99.23%
CHEMBL2535 P11166 Glucose transporter 91.32% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.87% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.29% 91.07%
CHEMBL5028 O14672 ADAM10 87.84% 97.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.36% 83.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.94% 96.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.75% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.72% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.32% 94.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.87% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.40% 89.00%
CHEMBL4208 P20618 Proteasome component C5 80.22% 90.00%

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.
Ruptiliocarpon caracolito

Cross-Links

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PubChem 85193848
LOTUS LTS0146039
wikiData Q105159490