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CID 9890381

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 785f4927-fc95-472e-8240-58fd6071216c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-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-4,9-diol
SMILES (Canonical) CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO
SMILES (Isomeric) CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]2O)C)C)(C)C)O)C)CO
InChI InChI=1S/C30H50O3/c1-18(2)19-10-15-30(17-31)24(33)16-29(7)20(25(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-28(22,29)6/h19-25,31-33H,1,8-17H2,2-7H3/t19-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30-/m0/s1
InChI Key TWKNDDJHVQUEJF-NXUDHOIXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H50O3
Molecular Weight 458.70 g/mol
Exact Mass 458.37599545 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 7.70
Atomic LogP (AlogP) 5.97
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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NSC 294921
CHEMBL3391800

2D Structure

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2D Structure of CID 9890381

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9898 98.98%
Caco-2 - 0.6186 61.86%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.5443 54.43%
OATP2B1 inhibitior - 0.5789 57.89%
OATP1B1 inhibitior + 0.9139 91.39%
OATP1B3 inhibitior + 0.9141 91.41%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7559 75.59%
BSEP inhibitior + 0.5836 58.36%
P-glycoprotein inhibitior - 0.8294 82.94%
P-glycoprotein substrate - 0.7481 74.81%
CYP3A4 substrate + 0.6927 69.27%
CYP2C9 substrate - 0.6284 62.84%
CYP2D6 substrate - 0.7222 72.22%
CYP3A4 inhibition - 0.8773 87.73%
CYP2C9 inhibition - 0.8142 81.42%
CYP2C19 inhibition - 0.8775 87.75%
CYP2D6 inhibition - 0.9344 93.44%
CYP1A2 inhibition - 0.9045 90.45%
CYP2C8 inhibition + 0.5282 52.82%
CYP inhibitory promiscuity - 0.7072 70.72%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6612 66.12%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9001 90.01%
Skin irritation - 0.5852 58.52%
Skin corrosion - 0.9526 95.26%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4241 42.41%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.7749 77.49%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8351 83.51%
Acute Oral Toxicity (c) I 0.5657 56.57%
Estrogen receptor binding + 0.7563 75.63%
Androgen receptor binding + 0.7753 77.53%
Thyroid receptor binding + 0.5978 59.78%
Glucocorticoid receptor binding + 0.7242 72.42%
Aromatase binding + 0.6594 65.94%
PPAR gamma + 0.5611 56.11%
Honey bee toxicity - 0.6919 69.19%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9842 98.42%

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
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.46% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.98% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.16% 97.25%
CHEMBL233 P35372 Mu opioid receptor 90.94% 97.93%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.32% 96.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.78% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.54% 100.00%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 88.40% 95.42%
CHEMBL2581 P07339 Cathepsin D 87.85% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 87.64% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.30% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 86.62% 98.10%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.66% 96.38%
CHEMBL1937 Q92769 Histone deacetylase 2 85.56% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 84.81% 97.79%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.52% 95.50%
CHEMBL204 P00734 Thrombin 83.98% 96.01%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.92% 92.86%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.63% 92.94%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.02% 91.11%
CHEMBL259 P32245 Melanocortin receptor 4 82.22% 95.38%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.03% 99.17%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 81.84% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 81.37% 92.97%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.18% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.13% 100.00%
CHEMBL1871 P10275 Androgen Receptor 80.98% 96.43%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.95% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.66% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.27% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.04% 97.50%

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.
Beyeria sulcata var. brevipes
Chrysanthemum morifolium
Relhania calycina

Cross-Links

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PubChem 9890381
NPASS NPC93662
LOTUS LTS0191324
wikiData Q105265876