CID 21325844

Details

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Internal ID 2d15b920-0051-400b-b384-d36228b127e5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1O)C)C(=O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1O)C)C(=O)O)C
InChI InChI=1S/C30H48O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)
InChI Key XJMYUPJDAFKICJ-UHFFFAOYSA-N
Popularity 14 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 5.20
Atomic LogP (AlogP) 5.18
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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31298-06-3
SCHEMBL13632108
CHEBI:181308
1,10,11-Trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

2D Structure

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2D Structure of CID 21325844

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9894 98.94%
Caco-2 - 0.5867 58.67%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Mitochondria 0.8653 86.53%
OATP2B1 inhibitior - 0.7120 71.20%
OATP1B1 inhibitior + 0.8771 87.71%
OATP1B3 inhibitior + 0.7905 79.05%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5821 58.21%
BSEP inhibitior + 0.6483 64.83%
P-glycoprotein inhibitior - 0.8287 82.87%
P-glycoprotein substrate - 0.8046 80.46%
CYP3A4 substrate + 0.6523 65.23%
CYP2C9 substrate - 0.8262 82.62%
CYP2D6 substrate - 0.8539 85.39%
CYP3A4 inhibition - 0.8734 87.34%
CYP2C9 inhibition - 0.8938 89.38%
CYP2C19 inhibition - 0.8826 88.26%
CYP2D6 inhibition - 0.9476 94.76%
CYP1A2 inhibition - 0.8863 88.63%
CYP2C8 inhibition + 0.4524 45.24%
CYP inhibitory promiscuity - 0.9647 96.47%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6835 68.35%
Eye corrosion - 0.9937 99.37%
Eye irritation - 0.9285 92.85%
Skin irritation + 0.6217 62.17%
Skin corrosion - 0.9496 94.96%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5631 56.31%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.5849 58.49%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.6238 62.38%
Acute Oral Toxicity (c) III 0.6470 64.70%
Estrogen receptor binding + 0.7054 70.54%
Androgen receptor binding + 0.7066 70.66%
Thyroid receptor binding + 0.5632 56.32%
Glucocorticoid receptor binding + 0.7476 74.76%
Aromatase binding + 0.6481 64.81%
PPAR gamma + 0.5574 55.74%
Honey bee toxicity - 0.8872 88.72%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9956 99.56%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.59% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.55% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.57% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 85.75% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 84.79% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.23% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.09% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.95% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.50% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.91% 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.
Eriobotrya deflexa
Markhamia lutea
Quercus macrocarpa

Cross-Links

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PubChem 21325844
LOTUS LTS0174738
wikiData Q105329060