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dimethyl (2S,3aR,5aR,5bS,7aS,8S,10R,11R,11aS,13aR,13bR)-2,8,11-trihydroxy-3,3,5a,5b,10,11,13b-heptamethyl-1,3a,4,5,6,7,8,9,10,11a,13,13a-dodecahydrocyclopenta[a]chrysene-2,7a-dicarboxylate

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 e2badce3-47a7-495f-8fd9-63cdeb007222
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 16-hydroxysteroids
IUPAC Name dimethyl (2S,3aR,5aR,5bS,7aS,8S,10R,11R,11aS,13aR,13bR)-2,8,11-trihydroxy-3,3,5a,5b,10,11,13b-heptamethyl-1,3a,4,5,6,7,8,9,10,11a,13,13a-dodecahydrocyclopenta[a]chrysene-2,7a-dicarboxylate
SMILES (Canonical) CC1CC(C2(CCC3(C(=CCC4C3(CCC5C4(CC(C5(C)C)(C(=O)OC)O)C)C)C2C1(C)O)C)C(=O)OC)O
SMILES (Isomeric) C[C@@H]1C[C@@H]([C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@](C5(C)C)(C(=O)OC)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)OC)O
InChI InChI=1S/C32H50O7/c1-18-16-22(33)31(24(34)38-8)15-14-28(5)19(23(31)30(18,7)36)10-11-21-27(4)17-32(37,25(35)39-9)26(2,3)20(27)12-13-29(21,28)6/h10,18,20-23,33,36-37H,11-17H2,1-9H3/t18-,20+,21-,22+,23-,27+,28-,29-,30-,31-,32-/m1/s1
InChI Key CVPJPWILGWQUOI-UKVUOIEHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50O7
Molecular Weight 546.70 g/mol
Exact Mass 546.35565393 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.42
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of dimethyl (2S,3aR,5aR,5bS,7aS,8S,10R,11R,11aS,13aR,13bR)-2,8,11-trihydroxy-3,3,5a,5b,10,11,13b-heptamethyl-1,3a,4,5,6,7,8,9,10,11a,13,13a-dodecahydrocyclopenta[a]chrysene-2,7a-dicarboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9921 99.21%
Caco-2 - 0.6543 65.43%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8526 85.26%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.8812 88.12%
OATP1B3 inhibitior - 0.2966 29.66%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6353 63.53%
BSEP inhibitior + 0.8213 82.13%
P-glycoprotein inhibitior + 0.6169 61.69%
P-glycoprotein substrate - 0.5118 51.18%
CYP3A4 substrate + 0.6985 69.85%
CYP2C9 substrate - 0.7731 77.31%
CYP2D6 substrate - 0.8204 82.04%
CYP3A4 inhibition - 0.8240 82.40%
CYP2C9 inhibition - 0.6991 69.91%
CYP2C19 inhibition - 0.7851 78.51%
CYP2D6 inhibition - 0.9554 95.54%
CYP1A2 inhibition - 0.6863 68.63%
CYP2C8 inhibition + 0.6142 61.42%
CYP inhibitory promiscuity - 0.9477 94.77%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6191 61.91%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9219 92.19%
Skin irritation + 0.6162 61.62%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5617 56.17%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5426 54.26%
skin sensitisation - 0.8042 80.42%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.6017 60.17%
Acute Oral Toxicity (c) I 0.5316 53.16%
Estrogen receptor binding + 0.6956 69.56%
Androgen receptor binding + 0.7673 76.73%
Thyroid receptor binding + 0.6310 63.10%
Glucocorticoid receptor binding + 0.7307 73.07%
Aromatase binding + 0.7559 75.59%
PPAR gamma + 0.6565 65.65%
Honey bee toxicity - 0.7966 79.66%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9935 99.35%

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 97.27% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.09% 96.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.02% 91.07%
CHEMBL2581 P07339 Cathepsin D 89.92% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 89.21% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.17% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.69% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.56% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.94% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.93% 93.03%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.60% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.04% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.56% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.16% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.11% 97.21%
CHEMBL1871 P10275 Androgen Receptor 83.09% 96.43%
CHEMBL5028 O14672 ADAM10 81.92% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 80.84% 92.50%

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.
Musanga cecropioides

Cross-Links

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PubChem 162976209
LOTUS LTS0137287
wikiData Q104970935