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rubiarbonol F

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 31273262-e67c-476f-b1dc-e1d350854bcf
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,6,9,10-tetrol
SMILES (Canonical) CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CC(C(C5(C)C)O)O)C)O)C)C)CO)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@@H](C5(C)C)O)O)C)O)C)C)CO)O
InChI InChI=1S/C30H50O5/c1-16(2)18-12-20(33)24-29(7)9-8-17-23(28(29,6)10-11-30(18,24)15-31)19(32)13-22-26(3,4)25(35)21(34)14-27(17,22)5/h8,16,18-25,31-35H,9-15H2,1-7H3/t18-,19-,20+,21+,22-,23-,24+,25-,27+,28-,29+,30+/m0/s1
InChI Key KJXUHHARWYEHNL-ZEUDKGLNSA-N
Popularity 2 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) 101.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.91
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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CHEBI:69524
CHEMBL469280
KJXUHHARWYEHNL-ZEUDKGLNSA-
Q27137864
(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-1,6,9,10-tetrol
(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,6,9,10-tetrol
InChI=1/C30H50O5/c1-16(2)18-12-20(33)24-29(7)9-8-17-23(28(29,6)10-11-30(18,24)15-31)19(32)13-22-26(3,4)25(35)21(34)14-27(17,22)5/h8,16,18-25,31-35H,9-15H2,1-7H3/t18-,19-,20+,21+,22-,23-,24+,25-,27+,28-,29+,30+/m0/s1

2D Structure

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2D Structure of rubiarbonol F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9888 98.88%
Caco-2 - 0.7142 71.42%
Blood Brain Barrier + 0.6885 68.85%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7671 76.71%
OATP2B1 inhibitior - 0.7189 71.89%
OATP1B1 inhibitior + 0.8897 88.97%
OATP1B3 inhibitior + 0.9458 94.58%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5583 55.83%
BSEP inhibitior - 0.7570 75.70%
P-glycoprotein inhibitior - 0.6955 69.55%
P-glycoprotein substrate + 0.5136 51.36%
CYP3A4 substrate + 0.6472 64.72%
CYP2C9 substrate - 0.6197 61.97%
CYP2D6 substrate - 0.7438 74.38%
CYP3A4 inhibition - 0.8500 85.00%
CYP2C9 inhibition - 0.8794 87.94%
CYP2C19 inhibition - 0.9189 91.89%
CYP2D6 inhibition - 0.9416 94.16%
CYP1A2 inhibition - 0.9311 93.11%
CYP2C8 inhibition + 0.4724 47.24%
CYP inhibitory promiscuity - 0.8695 86.95%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7240 72.40%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9431 94.31%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9562 95.62%
Ames mutagenesis - 0.6854 68.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4356 43.56%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6334 63.34%
skin sensitisation - 0.8272 82.72%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7514 75.14%
Acute Oral Toxicity (c) III 0.6703 67.03%
Estrogen receptor binding + 0.6797 67.97%
Androgen receptor binding + 0.7510 75.10%
Thyroid receptor binding + 0.5575 55.75%
Glucocorticoid receptor binding + 0.6923 69.23%
Aromatase binding + 0.6511 65.11%
PPAR gamma + 0.5481 54.81%
Honey bee toxicity - 0.7675 76.75%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9791 97.91%

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
CHEMBL2996 Q05655 Protein kinase C delta 98.01% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.14% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.30% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.71% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 91.47% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.59% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 90.31% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.13% 94.45%
CHEMBL2581 P07339 Cathepsin D 89.05% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.63% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.41% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.73% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.96% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.09% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.53% 95.89%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 81.65% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.98% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.75% 89.05%

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 oncotricha
Rubia yunnanensis

Cross-Links

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PubChem 21582935
NPASS NPC105495
LOTUS LTS0018921
wikiData Q27137864