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(1S,3R,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,4S,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

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 4f9ab86f-5ba4-4e7d-af4f-c78596ef9912
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (1S,3R,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,4S,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
SMILES (Canonical) CC(CC(C(C(C)(C)O)O)O)C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C)O
SMILES (Isomeric) C[C@H](C[C@@H]([C@@H](C(C)(C)O)O)O)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C)O
InChI InChI=1S/C30H50O5/c1-17(14-18(31)24(34)26(4,5)35)23-19(32)15-28(7)21-9-8-20-25(2,3)22(33)10-11-29(20)16-30(21,29)13-12-27(23,28)6/h17-21,23-24,31-32,34-35H,8-16H2,1-7H3/t17-,18+,19+,20+,21+,23+,24+,27-,28+,29-,30+/m1/s1
InChI Key SPDZANQDOPSYIR-FOMMYZGRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O5
Molecular Weight 490.70 g/mol
Exact Mass 490.36582469 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.48
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3R,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,4S,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9650 96.50%
Caco-2 - 0.6387 63.87%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6558 65.58%
OATP2B1 inhibitior - 0.5774 57.74%
OATP1B1 inhibitior + 0.8618 86.18%
OATP1B3 inhibitior + 0.9477 94.77%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.5909 59.09%
P-glycoprotein inhibitior - 0.6408 64.08%
P-glycoprotein substrate - 0.6279 62.79%
CYP3A4 substrate + 0.6481 64.81%
CYP2C9 substrate - 0.8324 83.24%
CYP2D6 substrate - 0.7891 78.91%
CYP3A4 inhibition - 0.7637 76.37%
CYP2C9 inhibition - 0.6751 67.51%
CYP2C19 inhibition - 0.7335 73.35%
CYP2D6 inhibition - 0.9555 95.55%
CYP1A2 inhibition - 0.7453 74.53%
CYP2C8 inhibition - 0.7212 72.12%
CYP inhibitory promiscuity - 0.9469 94.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7213 72.13%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9409 94.09%
Skin irritation + 0.5317 53.17%
Skin corrosion - 0.9235 92.35%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5127 51.27%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6822 68.22%
skin sensitisation - 0.7789 77.89%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8408 84.08%
Acute Oral Toxicity (c) III 0.4443 44.43%
Estrogen receptor binding + 0.7105 71.05%
Androgen receptor binding + 0.7385 73.85%
Thyroid receptor binding + 0.6039 60.39%
Glucocorticoid receptor binding + 0.7206 72.06%
Aromatase binding + 0.7416 74.16%
PPAR gamma + 0.5307 53.07%
Honey bee toxicity - 0.7825 78.25%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9714 97.14%

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 99.39% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.59% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.10% 91.11%
CHEMBL284 P27487 Dipeptidyl peptidase IV 93.20% 95.69%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.98% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.89% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.58% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.42% 95.56%
CHEMBL204 P00734 Thrombin 88.24% 96.01%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.07% 90.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.81% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.09% 85.14%
CHEMBL1902 P62942 FK506-binding protein 1A 85.97% 97.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.02% 90.08%
CHEMBL3837 P07711 Cathepsin L 84.22% 96.61%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.92% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.81% 94.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.33% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.95% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.79% 92.88%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.70% 94.45%

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.
Lindheimera texana

Cross-Links

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PubChem 163011788
LOTUS LTS0226333
wikiData Q105257380