10-hydroxy-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one

Details

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Internal ID 85882664-f565-448f-8934-35a5d6cfec21
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-hydroxy-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
SMILES (Canonical) CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(C(C5)O)(C)C)C)C)CO)C)C
SMILES (Isomeric) CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(C(C5)O)(C)C)C)C)CO)C)C
InChI InChI=1S/C30H50O3/c1-19-20(32)8-9-21-27(19,5)11-10-22-28(21,6)13-15-30(18-31)23-16-25(2,3)24(33)17-26(23,4)12-14-29(22,30)7/h19,21-24,31,33H,8-18H2,1-7H3
InChI Key NPJJOQBMHXQJKM-UHFFFAOYSA-N
Popularity 0 references 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) 57.50 Ų
XlogP 6.90
Atomic LogP (AlogP) 6.40
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-hydroxy-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9961 99.61%
Caco-2 - 0.5970 59.70%
Blood Brain Barrier + 0.6135 61.35%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8364 83.64%
OATP2B1 inhibitior - 0.7169 71.69%
OATP1B1 inhibitior + 0.9011 90.11%
OATP1B3 inhibitior + 0.9454 94.54%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5352 53.52%
BSEP inhibitior + 0.8181 81.81%
P-glycoprotein inhibitior - 0.7968 79.68%
P-glycoprotein substrate - 0.7077 70.77%
CYP3A4 substrate + 0.6885 68.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7698 76.98%
CYP3A4 inhibition - 0.7080 70.80%
CYP2C9 inhibition - 0.7286 72.86%
CYP2C19 inhibition - 0.9315 93.15%
CYP2D6 inhibition - 0.9609 96.09%
CYP1A2 inhibition - 0.7419 74.19%
CYP2C8 inhibition - 0.7270 72.70%
CYP inhibitory promiscuity - 0.9155 91.55%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7296 72.96%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9166 91.66%
Skin irritation - 0.6845 68.45%
Skin corrosion - 0.9756 97.56%
Ames mutagenesis - 0.6370 63.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4496 44.96%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.6811 68.11%
skin sensitisation - 0.7183 71.83%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.5877 58.77%
Acute Oral Toxicity (c) III 0.7919 79.19%
Estrogen receptor binding + 0.7919 79.19%
Androgen receptor binding + 0.6882 68.82%
Thyroid receptor binding + 0.5715 57.15%
Glucocorticoid receptor binding + 0.7865 78.65%
Aromatase binding + 0.7532 75.32%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.8282 82.82%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9444 94.44%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.68% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.57% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.94% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.74% 91.11%
CHEMBL2581 P07339 Cathepsin D 90.65% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.49% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.10% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.40% 82.69%
CHEMBL1871 P10275 Androgen Receptor 88.31% 96.43%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.60% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 87.30% 98.03%
CHEMBL1937 Q92769 Histone deacetylase 2 82.83% 94.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.53% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.82% 92.94%

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.
Kokoona zeylanica

Cross-Links

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PubChem 73811148
LOTUS LTS0188401
wikiData Q105183076