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Rubiyunnanin C

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 18ff1202-62f2-4037-9702-2c87436820ac
Taxonomy Lignans, neolignans and related compounds
IUPAC Name methyl 3-[(1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]propanoate
SMILES (Canonical) CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)OC)C)CCC(=O)OC
SMILES (Isomeric) C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)OC)C)CCC(=O)OC
InChI InChI=1S/C43H52N6O11/c1-24-38(52)46-31(17-19-37(51)59-7)42(56)47(3)32(20-26-8-13-29(58-6)14-9-26)40(54)45-25(2)41(55)49(5)34-21-27-10-15-30(16-11-27)60-36-23-28(12-18-35(36)50)22-33(39(53)44-24)48(4)43(34)57/h8-16,18,23-25,31-34,50H,17,19-22H2,1-7H3,(H,44,53)(H,45,54)(H,46,52)/t24-,25+,31+,32+,33+,34+/m1/s1
InChI Key LGZQUONMJBBEDW-DETZFJOKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C43H52N6O11
Molecular Weight 828.90 g/mol
Exact Mass 828.36940650 g/mol
Topological Polar Surface Area (TPSA) 213.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 1.48
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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CHEMBL1288982

2D Structure

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2D Structure of Rubiyunnanin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5901 59.01%
Caco-2 - 0.8463 84.63%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Nucleus 0.4852 48.52%
OATP2B1 inhibitior - 0.5604 56.04%
OATP1B1 inhibitior + 0.8345 83.45%
OATP1B3 inhibitior + 0.9168 91.68%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8640 86.40%
BSEP inhibitior + 0.9726 97.26%
P-glycoprotein inhibitior + 0.8126 81.26%
P-glycoprotein substrate + 0.9273 92.73%
CYP3A4 substrate + 0.7137 71.37%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8132 81.32%
CYP3A4 inhibition + 0.6782 67.82%
CYP2C9 inhibition - 0.8518 85.18%
CYP2C19 inhibition - 0.8521 85.21%
CYP2D6 inhibition - 0.9280 92.80%
CYP1A2 inhibition - 0.8881 88.81%
CYP2C8 inhibition + 0.6882 68.82%
CYP inhibitory promiscuity - 0.9138 91.38%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6398 63.98%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9177 91.77%
Skin irritation - 0.7966 79.66%
Skin corrosion - 0.9424 94.24%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6814 68.14%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.9047 90.47%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7455 74.55%
Acute Oral Toxicity (c) III 0.6874 68.74%
Estrogen receptor binding + 0.8349 83.49%
Androgen receptor binding + 0.7834 78.34%
Thyroid receptor binding + 0.6182 61.82%
Glucocorticoid receptor binding + 0.7039 70.39%
Aromatase binding + 0.5907 59.07%
PPAR gamma + 0.7816 78.16%
Honey bee toxicity - 0.7696 76.96%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.7419 74.19%

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 99.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.11% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.74% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.57% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.14% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.66% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.81% 99.17%
CHEMBL4208 P20618 Proteasome component C5 94.24% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.61% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.45% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.62% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.91% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.85% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.63% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 84.87% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.77% 95.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.56% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.03% 89.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.49% 85.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.38% 97.33%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 81.84% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.07% 99.23%
CHEMBL2535 P11166 Glucose transporter 80.92% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.08% 97.09%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.08% 90.24%

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 yunnanensis

Cross-Links

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PubChem 50915211
NPASS NPC174122
ChEMBL CHEMBL1288982
LOTUS LTS0228104
wikiData Q105151652