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9,12-Dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-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 387c9697-68bd-430d-b5d0-ab88f8e6c52c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 9,12-dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILES (Canonical) CC(=C)C1CCC2(C1C3CC(C4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)O)C(=O)O
SMILES (Isomeric) CC(=C)C1CCC2(C1C3CC(C4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)O)C(=O)O
InChI InChI=1S/C30H48O5/c1-17(2)18-7-12-30(25(34)35)14-13-28(5)19(23(18)30)15-20(32)24-26(3)10-9-22(33)27(4,16-31)21(26)8-11-29(24,28)6/h18-24,31-33H,1,7-16H2,2-6H3,(H,34,35)
InChI Key TXJTZIIDMZBTEB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O5
Molecular Weight 488.70 g/mol
Exact Mass 488.35017463 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.03
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9,12-Dihydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-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 + 0.9792 97.92%
Caco-2 - 0.6447 64.47%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6605 66.05%
OATP2B1 inhibitior - 0.5705 57.05%
OATP1B1 inhibitior + 0.8648 86.48%
OATP1B3 inhibitior - 0.2154 21.54%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5644 56.44%
BSEP inhibitior + 0.6662 66.62%
P-glycoprotein inhibitior - 0.8104 81.04%
P-glycoprotein substrate - 0.5730 57.30%
CYP3A4 substrate + 0.6948 69.48%
CYP2C9 substrate - 0.6653 66.53%
CYP2D6 substrate - 0.8586 85.86%
CYP3A4 inhibition - 0.8617 86.17%
CYP2C9 inhibition - 0.8783 87.83%
CYP2C19 inhibition - 0.9270 92.70%
CYP2D6 inhibition - 0.9487 94.87%
CYP1A2 inhibition - 0.9147 91.47%
CYP2C8 inhibition + 0.5204 52.04%
CYP inhibitory promiscuity - 0.8919 89.19%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6997 69.97%
Eye corrosion - 0.9936 99.36%
Eye irritation - 0.9276 92.76%
Skin irritation + 0.6183 61.83%
Skin corrosion - 0.9570 95.70%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3926 39.26%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.6559 65.59%
skin sensitisation - 0.8885 88.85%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5194 51.94%
Acute Oral Toxicity (c) III 0.4723 47.23%
Estrogen receptor binding + 0.7415 74.15%
Androgen receptor binding + 0.7751 77.51%
Thyroid receptor binding + 0.5193 51.93%
Glucocorticoid receptor binding + 0.6414 64.14%
Aromatase binding + 0.6961 69.61%
PPAR gamma + 0.5525 55.25%
Honey bee toxicity - 0.7433 74.33%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9925 99.25%

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
CHEMBL1914 P06276 Butyrylcholinesterase 94.12% 95.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.84% 96.38%
CHEMBL4040 P28482 MAP kinase ERK2 92.39% 83.82%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 90.56% 87.16%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.84% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.66% 96.09%
CHEMBL233 P35372 Mu opioid receptor 89.48% 97.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.36% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 87.48% 91.19%
CHEMBL204 P00734 Thrombin 87.32% 96.01%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.23% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.10% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.92% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.93% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.21% 92.86%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.72% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.67% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.59% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.48% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.15% 94.33%
CHEMBL5028 O14672 ADAM10 82.13% 97.50%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 81.89% 96.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.88% 100.00%

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.
Eleutherococcus trifoliatus

Cross-Links

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PubChem 73805707
LOTUS LTS0271433
wikiData Q105266791