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(1R,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-1-but-1-en-2-yl-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic 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 a1ef1b01-a71c-42ce-b77a-91e8a9825b9c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-1-but-1-en-2-yl-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid
SMILES (Canonical) CCC(=C)C1CCC2(C1C3CCC4C5(CCCC(C5CCC4(C3(CC2)C)C)(C)C(=O)O)C)C(=O)O
SMILES (Isomeric) CCC(=C)[C@@H]1CCC2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC[C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C(=O)O)C)C(=O)O
InChI InChI=1S/C31H48O4/c1-7-19(2)20-11-16-31(26(34)35)18-17-29(5)21(24(20)31)9-10-23-27(3)13-8-14-28(4,25(32)33)22(27)12-15-30(23,29)6/h20-24H,2,7-18H2,1,3-6H3,(H,32,33)(H,34,35)/t20-,21+,22+,23+,24+,27-,28+,29+,30+,31?/m0/s1
InChI Key OVMIVBJJVBSTIJ-GDQINFEWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H48O4
Molecular Weight 484.70 g/mol
Exact Mass 484.35526001 g/mol
Topological Polar Surface Area (TPSA) 74.60 Ų
XlogP 8.70
Atomic LogP (AlogP) 7.57
H-Bond Acceptor 2
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 (1R,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-1-but-1-en-2-yl-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9883 98.83%
Caco-2 - 0.5788 57.88%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6136 61.36%
OATP2B1 inhibitior - 0.5682 56.82%
OATP1B1 inhibitior + 0.8521 85.21%
OATP1B3 inhibitior - 0.2257 22.57%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.7768 77.68%
P-glycoprotein inhibitior - 0.6483 64.83%
P-glycoprotein substrate - 0.7027 70.27%
CYP3A4 substrate + 0.6508 65.08%
CYP2C9 substrate - 0.5859 58.59%
CYP2D6 substrate - 0.8733 87.33%
CYP3A4 inhibition - 0.6956 69.56%
CYP2C9 inhibition - 0.8432 84.32%
CYP2C19 inhibition - 0.8781 87.81%
CYP2D6 inhibition - 0.9190 91.90%
CYP1A2 inhibition - 0.8327 83.27%
CYP2C8 inhibition + 0.5664 56.64%
CYP inhibitory promiscuity - 0.6740 67.40%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6540 65.40%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9189 91.89%
Skin irritation - 0.5809 58.09%
Skin corrosion - 0.9682 96.82%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4229 42.29%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation + 0.6280 62.80%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6886 68.86%
Acute Oral Toxicity (c) III 0.5684 56.84%
Estrogen receptor binding + 0.7603 76.03%
Androgen receptor binding + 0.7790 77.90%
Thyroid receptor binding + 0.5667 56.67%
Glucocorticoid receptor binding + 0.8100 81.00%
Aromatase binding + 0.7361 73.61%
PPAR gamma + 0.6448 64.48%
Honey bee toxicity - 0.8073 80.73%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.89% 97.25%
CHEMBL233 P35372 Mu opioid receptor 94.81% 97.93%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.80% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.08% 96.09%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 89.88% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.80% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 89.22% 83.82%
CHEMBL2581 P07339 Cathepsin D 85.40% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.24% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.00% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 83.82% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.12% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.84% 93.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.53% 95.50%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 82.05% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.76% 95.56%
CHEMBL4072 P07858 Cathepsin B 81.26% 93.67%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.78% 92.94%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.13% 96.61%
CHEMBL206 P03372 Estrogen receptor alpha 80.13% 97.64%

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 162968553
LOTUS LTS0262611
wikiData Q105200833