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Hongencaotone

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 83710cc6-a11d-4c94-8b74-e6b23111add6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (1S,14R,18R,26S)-24-hydroxy-10,10,14,26,30,30-hexamethyl-4,22-di(propan-2-yl)-2,17-dioxaheptacyclo[16.12.0.01,26.03,16.06,15.09,14.020,25]triaconta-3,5,8,15,19,21,24-heptaene-7,23-dione
SMILES (Canonical) CC(C)C1=CC2=CC3C4(C(CCCC4(C2=C(C1=O)O)C)(C)C)OC5=C(C=C6C(=O)C=C7C(CCCC7(C6=C5O3)C)(C)C)C(C)C
SMILES (Isomeric) CC(C)C1=CC2=C[C@@H]3[C@]4([C@](C2=C(C1=O)O)(CCCC4(C)C)C)OC5=C(C=C6C(=O)C=C7[C@](C6=C5O3)(CCCC7(C)C)C)C(C)C
InChI InChI=1S/C40H50O5/c1-21(2)24-17-23-18-29-40(37(7,8)14-12-16-39(40,10)30(23)33(43)32(24)42)45-34-25(22(3)4)19-26-27(41)20-28-36(5,6)13-11-15-38(28,9)31(26)35(34)44-29/h17-22,29,43H,11-16H2,1-10H3/t29-,38-,39+,40+/m1/s1
InChI Key FDZOSTAWHXJLCT-TURKYLLISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H50O5
Molecular Weight 610.80 g/mol
Exact Mass 610.36582469 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 9.30
Atomic LogP (AlogP) 9.41
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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CHEMBL508942
(1S,14R,18R,26S)-24-hydroxy-10,10,14,26,30,30-hexamethyl-4,22-di(propan-2-yl)-2,17-dioxaheptacyclo[16.12.0.01,26.03,16.06,15.09,14.020,25]triaconta-3,5,8,15,19,21,24-heptaene-7,23-dione

2D Structure

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2D Structure of Hongencaotone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9856 98.56%
Caco-2 - 0.7411 74.11%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8203 82.03%
OATP2B1 inhibitior - 0.7103 71.03%
OATP1B1 inhibitior + 0.8583 85.83%
OATP1B3 inhibitior + 0.9386 93.86%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9814 98.14%
P-glycoprotein inhibitior + 0.8554 85.54%
P-glycoprotein substrate + 0.6272 62.72%
CYP3A4 substrate + 0.7087 70.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8272 82.72%
CYP3A4 inhibition - 0.7635 76.35%
CYP2C9 inhibition - 0.5140 51.40%
CYP2C19 inhibition - 0.5761 57.61%
CYP2D6 inhibition - 0.7803 78.03%
CYP1A2 inhibition + 0.6804 68.04%
CYP2C8 inhibition + 0.5544 55.44%
CYP inhibitory promiscuity - 0.6842 68.42%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6396 63.96%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9040 90.40%
Skin irritation - 0.6025 60.25%
Skin corrosion - 0.9127 91.27%
Ames mutagenesis + 0.5046 50.46%
Human Ether-a-go-go-Related Gene inhibition - 0.3876 38.76%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.5178 51.78%
skin sensitisation - 0.7196 71.96%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6980 69.80%
Acute Oral Toxicity (c) III 0.6739 67.39%
Estrogen receptor binding + 0.7472 74.72%
Androgen receptor binding + 0.7758 77.58%
Thyroid receptor binding + 0.6303 63.03%
Glucocorticoid receptor binding + 0.7926 79.26%
Aromatase binding + 0.7838 78.38%
PPAR gamma + 0.7256 72.56%
Honey bee toxicity - 0.6609 66.09%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9948 99.48%

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.70% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.36% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.07% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.03% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.64% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.48% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.48% 95.56%
CHEMBL4072 P07858 Cathepsin B 94.16% 93.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.87% 90.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.63% 93.40%
CHEMBL1937 Q92769 Histone deacetylase 2 92.23% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.79% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.20% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.88% 99.15%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.71% 93.99%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.16% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.54% 95.89%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 85.06% 95.34%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.03% 82.69%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.45% 96.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.89% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.10% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.70% 92.62%
CHEMBL4444 P04070 Vitamin K-dependent protein C 80.91% 93.89%
CHEMBL2535 P11166 Glucose transporter 80.88% 98.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.69% 96.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.08% 93.03%

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.
Angelica keiskei
Salvia prionitis

Cross-Links

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PubChem 10326402
NPASS NPC139906
LOTUS LTS0181203
wikiData Q104993876