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6-[[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-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 0d6a85ac-ae13-42f6-bbd4-ed11dbe2200f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6-[[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical) CC1(CC2C(CCC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C)C(C1)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
SMILES (Isomeric) CC1(CC2C(CCC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C)C(C1)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
InChI InChI=1S/C42H64O16/c1-38(2)15-19-18(20(16-38)34(52)58-35-30(48)27(45)26(44)22(17-43)55-35)9-13-40(4)21(19)7-8-23-39(3)12-11-25(42(6,37(53)54)24(39)10-14-41(23,40)5)56-36-31(49)28(46)29(47)32(57-36)33(50)51/h7,18-20,22-32,35-36,43-49H,8-17H2,1-6H3,(H,50,51)(H,53,54)
InChI Key OGOIROSIXXAXKI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H64O16
Molecular Weight 824.90 g/mol
Exact Mass 824.41943595 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 1.33
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[4-carboxy-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-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 + 0.7941 79.41%
Caco-2 - 0.8810 88.10%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8948 89.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7914 79.14%
OATP1B3 inhibitior - 0.5056 50.56%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6474 64.74%
BSEP inhibitior - 0.4911 49.11%
P-glycoprotein inhibitior + 0.7465 74.65%
P-glycoprotein substrate - 0.6710 67.10%
CYP3A4 substrate + 0.7140 71.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8804 88.04%
CYP3A4 inhibition - 0.8459 84.59%
CYP2C9 inhibition - 0.8380 83.80%
CYP2C19 inhibition - 0.9220 92.20%
CYP2D6 inhibition - 0.9493 94.93%
CYP1A2 inhibition - 0.8499 84.99%
CYP2C8 inhibition + 0.7726 77.26%
CYP inhibitory promiscuity - 0.9381 93.81%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6298 62.98%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9073 90.73%
Skin irritation - 0.5723 57.23%
Skin corrosion - 0.9450 94.50%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6500 65.00%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.7466 74.66%
skin sensitisation - 0.9064 90.64%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.6493 64.93%
Acute Oral Toxicity (c) III 0.7628 76.28%
Estrogen receptor binding + 0.7528 75.28%
Androgen receptor binding + 0.7486 74.86%
Thyroid receptor binding - 0.6038 60.38%
Glucocorticoid receptor binding + 0.7051 70.51%
Aromatase binding + 0.6428 64.28%
PPAR gamma + 0.7518 75.18%
Honey bee toxicity - 0.6846 68.46%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9778 97.78%

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 97.34% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.64% 96.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.52% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.45% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.50% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 86.59% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.50% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.09% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.13% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 84.11% 98.10%
CHEMBL5028 O14672 ADAM10 82.71% 97.50%
CHEMBL2581 P07339 Cathepsin D 82.05% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.10% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.82% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.78% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.62% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.61% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.55% 99.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.26% 96.21%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.23% 95.50%

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.
Climacoptera turcomanica

Cross-Links

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PubChem 163105352
LOTUS LTS0264584
wikiData Q105191745