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2-[[4a-Carboxy-10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl]oxymethyl]-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 0f15f649-40b2-4c79-8ac7-89b9e1f274bd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[[4a-carboxy-10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl]oxymethyl]-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)COC(=O)C6(CCC7(CCC8(C(=CCC9C8(CCC1C9(CCC(C1(C)CO)O)C)C)C7C6)C)C(=O)O)C)C(=O)O)C)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(C)COC(=O)C6(CCC7(CCC8(C(=CCC9C8(CCC1C9(CCC(C1(C)CO)O)C)C)C7C6)C)C(=O)O)C)C(=O)O)C)C)C
InChI InChI=1S/C60H92O9/c1-49(2)40-16-22-57(10)42(52(40,5)20-18-44(49)62)14-12-36-38-32-50(3,24-28-59(38,46(64)65)30-26-55(36,57)8)35-69-48(68)51(4)25-29-60(47(66)67)31-27-56(9)37(39(60)33-51)13-15-43-53(6)21-19-45(63)54(7,34-61)41(53)17-23-58(43,56)11/h12-13,38-45,61-63H,14-35H2,1-11H3,(H,64,65)(H,66,67)
InChI Key MQDHEGSLCQABNS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H92O9
Molecular Weight 957.40 g/mol
Exact Mass 956.67413451 g/mol
Topological Polar Surface Area (TPSA) 162.00 Ų
XlogP 11.80
Atomic LogP (AlogP) 11.96
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[4a-Carboxy-10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl]oxymethyl]-10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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 + 0.9711 97.11%
Caco-2 - 0.8505 85.05%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8828 88.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8397 83.97%
OATP1B3 inhibitior - 0.4534 45.34%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5869 58.69%
BSEP inhibitior + 0.9721 97.21%
P-glycoprotein inhibitior + 0.7542 75.42%
P-glycoprotein substrate - 0.6562 65.62%
CYP3A4 substrate + 0.7183 71.83%
CYP2C9 substrate - 0.6508 65.08%
CYP2D6 substrate - 0.8691 86.91%
CYP3A4 inhibition - 0.8417 84.17%
CYP2C9 inhibition - 0.8077 80.77%
CYP2C19 inhibition - 0.8968 89.68%
CYP2D6 inhibition - 0.9402 94.02%
CYP1A2 inhibition - 0.8800 88.00%
CYP2C8 inhibition + 0.6303 63.03%
CYP inhibitory promiscuity - 0.9094 90.94%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7068 70.68%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9000 90.00%
Skin irritation - 0.6009 60.09%
Skin corrosion - 0.9625 96.25%
Ames mutagenesis - 0.7937 79.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6700 67.00%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7526 75.26%
skin sensitisation - 0.8653 86.53%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.5669 56.69%
Acute Oral Toxicity (c) III 0.7732 77.32%
Estrogen receptor binding + 0.7442 74.42%
Androgen receptor binding + 0.7646 76.46%
Thyroid receptor binding + 0.5828 58.28%
Glucocorticoid receptor binding + 0.7388 73.88%
Aromatase binding + 0.6400 64.00%
PPAR gamma + 0.7575 75.75%
Honey bee toxicity - 0.7780 77.80%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6650 66.50%
Fish aquatic toxicity + 0.9912 99.12%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 94.65% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.07% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.85% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.47% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.31% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.91% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.35% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 87.16% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 85.74% 91.19%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.91% 94.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.64% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.59% 93.00%
CHEMBL5028 O14672 ADAM10 82.07% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.49% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.72% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.22% 94.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.20% 96.90%

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.
Guaiacum officinale

Cross-Links

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PubChem 73657297
LOTUS LTS0191501
wikiData Q105169908