1,10-Dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid

Details

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Internal ID 3b0e77f9-4fae-4908-9eac-7aa27104c01f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1CCC2(CCC3(C(C2C1(C)O)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C(=O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(C2C1(C)O)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C(=O)O
InChI InChI=1S/C30H50O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h18-23,31,34H,8-17H2,1-7H3,(H,32,33)
InChI Key PEMTYRITAVXZON-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O4
Molecular Weight 474.70 g/mol
Exact Mass 474.37091007 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 6.90
Atomic LogP (AlogP) 6.28
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,10-Dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-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 + 0.9893 98.93%
Caco-2 - 0.5637 56.37%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8525 85.25%
OATP2B1 inhibitior - 0.5757 57.57%
OATP1B1 inhibitior + 0.9357 93.57%
OATP1B3 inhibitior + 0.9364 93.64%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7821 78.21%
BSEP inhibitior + 0.6930 69.30%
P-glycoprotein inhibitior - 0.8132 81.32%
P-glycoprotein substrate - 0.8090 80.90%
CYP3A4 substrate + 0.6804 68.04%
CYP2C9 substrate - 0.8374 83.74%
CYP2D6 substrate - 0.8573 85.73%
CYP3A4 inhibition - 0.8438 84.38%
CYP2C9 inhibition - 0.9286 92.86%
CYP2C19 inhibition - 0.9657 96.57%
CYP2D6 inhibition - 0.9756 97.56%
CYP1A2 inhibition - 0.8528 85.28%
CYP2C8 inhibition - 0.7320 73.20%
CYP inhibitory promiscuity - 0.9814 98.14%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7433 74.33%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9375 93.75%
Skin irritation + 0.6604 66.04%
Skin corrosion - 0.9458 94.58%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6714 67.14%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.8267 82.67%
skin sensitisation - 0.6283 62.83%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8608 86.08%
Acute Oral Toxicity (c) III 0.8421 84.21%
Estrogen receptor binding + 0.7489 74.89%
Androgen receptor binding + 0.7159 71.59%
Thyroid receptor binding + 0.5636 56.36%
Glucocorticoid receptor binding + 0.7661 76.61%
Aromatase binding + 0.7014 70.14%
PPAR gamma + 0.6109 61.09%
Honey bee toxicity - 0.7859 78.59%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9874 98.74%

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 90.72% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 86.39% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 85.72% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.61% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.03% 97.09%
CHEMBL204 P00734 Thrombin 85.02% 96.01%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.22% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.64% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.59% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.97% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.81% 94.45%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 80.48% 91.83%

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.
Lantana camara

Cross-Links

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PubChem 73176387
LOTUS LTS0055058
wikiData Q105207186