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12-Acetyloxy-1-hydroxy-6,10,13-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadecane-2-carboxylic acid

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 37147748-4c9b-4c5d-9b85-6e962e8f4880
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids
IUPAC Name 12-acetyloxy-1-hydroxy-6,10,13-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadecane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H42O5/c1-14(2)18-10-11-24(6)19(18)13-26(31)21(22(24)32-17(5)28)15(3)9-12-25-16(4)7-8-20(25)27(25,26)23(29)30/h14-16,18-22,31H,7-13H2,1-6H3,(H,29,30)
InChI Key KFJVNPYEFKMGFB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42O5
Molecular Weight 446.60 g/mol
Exact Mass 446.30322444 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 6.30
Atomic LogP (AlogP) 4.90
H-Bond Acceptor 4
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 12-Acetyloxy-1-hydroxy-6,10,13-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,7.03,7.013,17]octadecane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9553 95.53%
Caco-2 - 0.5902 59.02%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6873 68.73%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9217 92.17%
OATP1B3 inhibitior + 0.9241 92.41%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.5359 53.59%
P-glycoprotein inhibitior - 0.5660 56.60%
P-glycoprotein substrate - 0.6283 62.83%
CYP3A4 substrate + 0.6902 69.02%
CYP2C9 substrate + 0.5482 54.82%
CYP2D6 substrate - 0.8732 87.32%
CYP3A4 inhibition - 0.7470 74.70%
CYP2C9 inhibition - 0.6332 63.32%
CYP2C19 inhibition - 0.8503 85.03%
CYP2D6 inhibition - 0.9573 95.73%
CYP1A2 inhibition - 0.7471 74.71%
CYP2C8 inhibition - 0.6255 62.55%
CYP inhibitory promiscuity - 0.9530 95.30%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6988 69.88%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9301 93.01%
Skin irritation + 0.5361 53.61%
Skin corrosion - 0.9138 91.38%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4450 44.50%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6739 67.39%
skin sensitisation - 0.8230 82.30%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6857 68.57%
Acute Oral Toxicity (c) I 0.4809 48.09%
Estrogen receptor binding + 0.8749 87.49%
Androgen receptor binding + 0.7481 74.81%
Thyroid receptor binding + 0.6162 61.62%
Glucocorticoid receptor binding + 0.6952 69.52%
Aromatase binding + 0.7111 71.11%
PPAR gamma + 0.6390 63.90%
Honey bee toxicity - 0.6901 69.01%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6306 63.06%
Fish aquatic toxicity + 0.9893 98.93%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.33% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.70% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.20% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.11% 94.45%
CHEMBL204 P00734 Thrombin 95.44% 96.01%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.21% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 92.02% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.79% 96.77%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.76% 95.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.67% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 89.45% 90.17%
CHEMBL2581 P07339 Cathepsin D 89.35% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.17% 91.11%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 87.80% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.45% 82.69%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.49% 98.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.96% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.77% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 84.59% 97.79%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.29% 89.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.97% 82.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.79% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.63% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.24% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.20% 89.05%
CHEMBL5028 O14672 ADAM10 80.84% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.79% 93.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.34% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.04% 86.33%

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.
There are no matching plants.

Cross-Links

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PubChem 162886409
LOTUS LTS0058398
wikiData Q104170243