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[(1R,3S,3aR,5aS,5bS,6S,7aR,10R,11aS,13aR,13bS)-1,6,10-trihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate

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 96366d45-6c4f-47c8-a9b3-a04ea3aa69ca
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1R,3S,3aR,5aS,5bS,6S,7aR,10R,11aS,13aR,13bS)-1,6,10-trihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate
SMILES (Canonical) CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CC(C(=O)C5(C)C)O)C)O)C)C)COC(=O)C)O
SMILES (Isomeric) CC(C)[C@@H]1C[C@H]([C@@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C[C@H](C(=O)C5(C)C)O)C)O)C)C)COC(=O)C)O
InChI InChI=1S/C32H50O6/c1-17(2)20-13-22(35)26-31(8)10-9-19-25(30(31,7)11-12-32(20,26)16-38-18(3)33)21(34)14-24-28(4,5)27(37)23(36)15-29(19,24)6/h9,17,20-26,34-36H,10-16H2,1-8H3/t20-,21-,22+,23+,24-,25-,26-,29+,30-,31+,32+/m0/s1
InChI Key IWIVDUNOLOIWLV-SWLQDQBSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50O6
Molecular Weight 530.70 g/mol
Exact Mass 530.36073931 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.69
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,3S,3aR,5aS,5bS,6S,7aR,10R,11aS,13aR,13bS)-1,6,10-trihydroxy-5a,8,8,11a,13a-pentamethyl-9-oxo-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9882 98.82%
Caco-2 - 0.7203 72.03%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.9094 90.94%
OATP2B1 inhibitior - 0.7148 71.48%
OATP1B1 inhibitior + 0.8544 85.44%
OATP1B3 inhibitior + 0.9094 90.94%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5635 56.35%
BSEP inhibitior + 0.7512 75.12%
P-glycoprotein inhibitior - 0.4527 45.27%
P-glycoprotein substrate + 0.5650 56.50%
CYP3A4 substrate + 0.6849 68.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8482 84.82%
CYP3A4 inhibition - 0.8622 86.22%
CYP2C9 inhibition - 0.8739 87.39%
CYP2C19 inhibition - 0.9537 95.37%
CYP2D6 inhibition - 0.9211 92.11%
CYP1A2 inhibition - 0.9130 91.30%
CYP2C8 inhibition + 0.5185 51.85%
CYP inhibitory promiscuity - 0.8472 84.72%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6724 67.24%
Eye corrosion - 0.9939 99.39%
Eye irritation - 0.9403 94.03%
Skin irritation + 0.7240 72.40%
Skin corrosion - 0.9633 96.33%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5572 55.72%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5959 59.59%
skin sensitisation - 0.8675 86.75%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6982 69.82%
Acute Oral Toxicity (c) III 0.6397 63.97%
Estrogen receptor binding + 0.6967 69.67%
Androgen receptor binding + 0.7508 75.08%
Thyroid receptor binding + 0.5168 51.68%
Glucocorticoid receptor binding + 0.7570 75.70%
Aromatase binding + 0.7545 75.45%
PPAR gamma + 0.5573 55.73%
Honey bee toxicity - 0.7023 70.23%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9962 99.62%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.71% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.92% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.41% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.38% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.05% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 90.67% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 90.17% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.00% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.08% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.45% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 88.23% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.94% 100.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.73% 85.30%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.29% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.54% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.26% 96.95%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.04% 97.28%
CHEMBL340 P08684 Cytochrome P450 3A4 81.76% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.60% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.10% 95.89%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.95% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.61% 94.33%
CHEMBL5028 O14672 ADAM10 80.00% 97.50%

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.
Rubia yunnanensis

Cross-Links

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PubChem 163019596
LOTUS LTS0023794
wikiData Q105121670