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(3S,4R,6S)-6-[(3S,5R,8R,9S,10R,13S,14R,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-3,4-diol

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 94a30a0b-96aa-49ea-b73c-a6d436a2d0a6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3S,4R,6S)-6-[(3S,5R,8R,9S,10R,13S,14R,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-3,4-diol
SMILES (Canonical) CC(C)C(C(CC(C)C1CCC2(C1(CCC3C2CCC4C3(CCC(C4(C)C)O)C)C)C)O)O
SMILES (Isomeric) C[C@@H](C[C@H]([C@H](C(C)C)O)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
InChI InChI=1S/C30H54O3/c1-18(2)26(33)23(31)17-19(3)20-11-15-30(8)22-9-10-24-27(4,5)25(32)13-14-28(24,6)21(22)12-16-29(20,30)7/h18-26,31-33H,9-17H2,1-8H3/t19-,20-,21-,22+,23+,24-,25-,26-,28+,29-,30+/m0/s1
InChI Key AFMHTBFFAPDHHQ-SLUKOPJOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H54O3
Molecular Weight 462.70 g/mol
Exact Mass 462.40729558 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 8.10
Atomic LogP (AlogP) 6.44
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,4R,6S)-6-[(3S,5R,8R,9S,10R,13S,14R,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-3,4-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9910 99.10%
Caco-2 - 0.6725 67.25%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6839 68.39%
OATP2B1 inhibitior - 0.5779 57.79%
OATP1B1 inhibitior + 0.8953 89.53%
OATP1B3 inhibitior + 0.9695 96.95%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.8884 88.84%
P-glycoprotein inhibitior - 0.6445 64.45%
P-glycoprotein substrate - 0.7097 70.97%
CYP3A4 substrate + 0.6677 66.77%
CYP2C9 substrate - 0.6107 61.07%
CYP2D6 substrate - 0.6841 68.41%
CYP3A4 inhibition - 0.8818 88.18%
CYP2C9 inhibition - 0.8725 87.25%
CYP2C19 inhibition - 0.8169 81.69%
CYP2D6 inhibition - 0.9717 97.17%
CYP1A2 inhibition - 0.8503 85.03%
CYP2C8 inhibition - 0.7975 79.75%
CYP inhibitory promiscuity - 0.9125 91.25%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.7177 71.77%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9117 91.17%
Skin irritation + 0.5430 54.30%
Skin corrosion - 0.9291 92.91%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5156 51.56%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.7879 78.79%
skin sensitisation - 0.6230 62.30%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8957 89.57%
Acute Oral Toxicity (c) III 0.6125 61.25%
Estrogen receptor binding + 0.7087 70.87%
Androgen receptor binding + 0.7621 76.21%
Thyroid receptor binding + 0.6479 64.79%
Glucocorticoid receptor binding + 0.7570 75.70%
Aromatase binding + 0.6877 68.77%
PPAR gamma + 0.5618 56.18%
Honey bee toxicity - 0.7132 71.32%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9621 96.21%

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
CHEMBL221 P23219 Cyclooxygenase-1 97.40% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.07% 97.25%
CHEMBL2581 P07339 Cathepsin D 91.94% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.88% 97.09%
CHEMBL206 P03372 Estrogen receptor alpha 90.61% 97.64%
CHEMBL226 P30542 Adenosine A1 receptor 88.78% 95.93%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.16% 98.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.48% 91.11%
CHEMBL268 P43235 Cathepsin K 86.45% 96.85%
CHEMBL204 P00734 Thrombin 86.18% 96.01%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.80% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.54% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.89% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.78% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 83.62% 98.10%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.47% 96.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.16% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.56% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.57% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.47% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 80.46% 97.79%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.26% 95.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.17% 92.78%

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.
Turraea pubescens

Cross-Links

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PubChem 163017427
LOTUS LTS0033071
wikiData Q104911329