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dimethyl (2S,3aR,5aR,5bS,6S,7aS,10R,11R,11aS,13aR,13bR)-2,6,11-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 95f22812-4c0b-41c2-93ec-2bf76f79c8c6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 16-hydroxysteroids
IUPAC Name dimethyl (2S,3aR,5aR,5bS,6S,7aS,10R,11R,11aS,13aR,13bR)-2,6,11-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)
SMILES (Isomeric)
InChI InChI=1S/C32H50O7/c1-18-12-15-31(24(34)38-8)16-22(33)29(6)19(23(31)30(18,7)36)10-11-21-27(4)17-32(37,25(35)39-9)26(2,3)20(27)13-14-28(21,29)5/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 RSPHYVJFJQDFQC-ZSYFHIIJSA-N
Popularity 2 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 4.50
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,6S,7aS,10R,11R,11aS,13aR,13bR)-2,6,11-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 + 0.9918 99.18%
Caco-2 - 0.6551 65.51%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8704 87.04%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8977 89.77%
OATP1B3 inhibitior - 0.3431 34.31%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6353 63.53%
BSEP inhibitior + 0.7882 78.82%
P-glycoprotein inhibitior + 0.5945 59.45%
P-glycoprotein substrate - 0.5506 55.06%
CYP3A4 substrate + 0.6758 67.58%
CYP2C9 substrate - 0.7731 77.31%
CYP2D6 substrate - 0.8204 82.04%
CYP3A4 inhibition - 0.8237 82.37%
CYP2C9 inhibition - 0.7393 73.93%
CYP2C19 inhibition - 0.8596 85.96%
CYP2D6 inhibition - 0.9436 94.36%
CYP1A2 inhibition - 0.7907 79.07%
CYP2C8 inhibition + 0.5715 57.15%
CYP inhibitory promiscuity - 0.9316 93.16%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6625 66.25%
Eye corrosion - 0.9939 99.39%
Eye irritation - 0.9234 92.34%
Skin irritation + 0.6134 61.34%
Skin corrosion - 0.9529 95.29%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5906 59.06%
Micronuclear - 0.6800 68.00%
Hepatotoxicity + 0.5324 53.24%
skin sensitisation - 0.7609 76.09%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.5882 58.82%
Acute Oral Toxicity (c) III 0.3821 38.21%
Estrogen receptor binding + 0.6816 68.16%
Androgen receptor binding + 0.7593 75.93%
Thyroid receptor binding + 0.5815 58.15%
Glucocorticoid receptor binding + 0.7357 73.57%
Aromatase binding + 0.7287 72.87%
PPAR gamma + 0.5970 59.70%
Honey bee toxicity - 0.8211 82.11%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9943 99.43%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.83% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.30% 91.11%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.98% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.51% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.19% 95.56%
CHEMBL4072 P07858 Cathepsin B 87.45% 93.67%
CHEMBL340 P08684 Cytochrome P450 3A4 87.15% 91.19%
CHEMBL2581 P07339 Cathepsin D 86.62% 98.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.36% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.08% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.79% 97.21%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.72% 96.77%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.60% 82.69%
CHEMBL5028 O14672 ADAM10 81.90% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.54% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.28% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.22% 95.50%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.97% 85.30%
CHEMBL4208 P20618 Proteasome component C5 80.87% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.76% 100.00%
CHEMBL1871 P10275 Androgen Receptor 80.60% 96.43%

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 163027876
LOTUS LTS0212958
wikiData Q105244792