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9-Hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde

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 cc5c5242-ce45-46f5-bae2-4635ed62a077
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde
SMILES (Canonical) CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)C=O
SMILES (Isomeric) CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)C=O
InChI InChI=1S/C30H48O3/c1-19(2)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-26(3)12-11-24(33)27(4,17-31)22(26)10-13-29(23,28)6/h18,20-25,31,33H,1,7-17H2,2-6H3
InChI Key QKLZFJVVMKFYSN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O3
Molecular Weight 456.70 g/mol
Exact Mass 456.36034539 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 7.50
Atomic LogP (AlogP) 6.18
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-Hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9923 99.23%
Caco-2 - 0.6578 65.78%
Blood Brain Barrier + 0.7606 76.06%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5474 54.74%
OATP2B1 inhibitior - 0.5740 57.40%
OATP1B1 inhibitior + 0.9081 90.81%
OATP1B3 inhibitior + 0.9259 92.59%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5496 54.96%
BSEP inhibitior + 0.8897 88.97%
P-glycoprotein inhibitior - 0.7770 77.70%
P-glycoprotein substrate - 0.6620 66.20%
CYP3A4 substrate + 0.6834 68.34%
CYP2C9 substrate - 0.6197 61.97%
CYP2D6 substrate - 0.7403 74.03%
CYP3A4 inhibition - 0.8402 84.02%
CYP2C9 inhibition - 0.7998 79.98%
CYP2C19 inhibition - 0.8752 87.52%
CYP2D6 inhibition - 0.9373 93.73%
CYP1A2 inhibition - 0.8942 89.42%
CYP2C8 inhibition + 0.4436 44.36%
CYP inhibitory promiscuity - 0.8161 81.61%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6242 62.42%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9433 94.33%
Skin irritation + 0.5061 50.61%
Skin corrosion - 0.9574 95.74%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8136 81.36%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8510 85.10%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.6261 62.61%
Acute Oral Toxicity (c) III 0.5226 52.26%
Estrogen receptor binding + 0.8253 82.53%
Androgen receptor binding + 0.7963 79.63%
Thyroid receptor binding + 0.5717 57.17%
Glucocorticoid receptor binding + 0.7925 79.25%
Aromatase binding + 0.7133 71.33%
PPAR gamma + 0.5643 56.43%
Honey bee toxicity - 0.7377 73.77%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9843 98.43%

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
CHEMBL233 P35372 Mu opioid receptor 95.91% 97.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.51% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.68% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 89.20% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.58% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.64% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.55% 92.86%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.62% 95.50%
CHEMBL2916 O14746 Telomerase reverse transcriptase 84.49% 90.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.70% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.58% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.06% 82.69%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.04% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.00% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.75% 89.34%
CHEMBL3524 P56524 Histone deacetylase 4 82.41% 92.97%
CHEMBL2664 P23526 Adenosylhomocysteinase 82.40% 86.67%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.39% 96.95%
CHEMBL2581 P07339 Cathepsin D 82.36% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.05% 95.56%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 80.80% 87.16%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.73% 97.09%

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.
Bersama swinnyi

Cross-Links

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PubChem 75095882
LOTUS LTS0268726
wikiData Q105223199