Ravidin B

Details

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Internal ID 21c4de59-32cf-46e9-97aa-ae5f05e4af16
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name (1aS,3aR,4S,5S,5'R,7aR,7bR)-5'-(furan-3-yl)-5,7a,7b-trimethylspiro[1a,2,3,3a,5,6-hexahydronaphtho[1,2-b]oxirene-4,3'-oxolane]-2',7-dione
SMILES (Canonical) CC1CC(=O)C2(C(C13CC(OC3=O)C4=COC=C4)CCC5C2(O5)C)C
SMILES (Isomeric) C[C@H]1CC(=O)[C@@]2([C@H]([C@]13C[C@@H](OC3=O)C4=COC=C4)CC[C@H]5[C@@]2(O5)C)C
InChI InChI=1S/C20H24O5/c1-11-8-15(21)18(2)14(4-5-16-19(18,3)25-16)20(11)9-13(24-17(20)22)12-6-7-23-10-12/h6-7,10-11,13-14,16H,4-5,8-9H2,1-3H3/t11-,13+,14+,16-,18-,19-,20-/m0/s1
InChI Key UFHYOYGCHODDKI-RFDBMKLPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H24O5
Molecular Weight 344.40 g/mol
Exact Mass 344.16237386 g/mol
Topological Polar Surface Area (TPSA) 69.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 3.44
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ravidin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9886 98.86%
Caco-2 + 0.6953 69.53%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6943 69.43%
OATP2B1 inhibitior - 0.8640 86.40%
OATP1B1 inhibitior + 0.8234 82.34%
OATP1B3 inhibitior + 0.9739 97.39%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.6637 66.37%
P-glycoprotein inhibitior - 0.6822 68.22%
P-glycoprotein substrate - 0.7118 71.18%
CYP3A4 substrate + 0.6108 61.08%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8231 82.31%
CYP3A4 inhibition + 0.5063 50.63%
CYP2C9 inhibition - 0.8029 80.29%
CYP2C19 inhibition - 0.8154 81.54%
CYP2D6 inhibition - 0.9544 95.44%
CYP1A2 inhibition - 0.7425 74.25%
CYP2C8 inhibition - 0.5611 56.11%
CYP inhibitory promiscuity - 0.9395 93.95%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5772 57.72%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9776 97.76%
Skin irritation - 0.6369 63.69%
Skin corrosion - 0.8131 81.31%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7734 77.34%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.7960 79.60%
skin sensitisation - 0.8709 87.09%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.7195 71.95%
Acute Oral Toxicity (c) III 0.4513 45.13%
Estrogen receptor binding + 0.9362 93.62%
Androgen receptor binding + 0.6681 66.81%
Thyroid receptor binding + 0.6351 63.51%
Glucocorticoid receptor binding + 0.6896 68.96%
Aromatase binding + 0.7585 75.85%
PPAR gamma - 0.5386 53.86%
Honey bee toxicity - 0.7973 79.73%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.7800 78.00%
Fish aquatic toxicity + 0.9953 99.53%

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
CHEMBL2039 P27338 Monoamine oxidase B 96.62% 92.51%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.63% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.06% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.04% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.01% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.38% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.18% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.50% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.80% 91.11%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.46% 85.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.24% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 81.86% 97.05%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.25% 91.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.08% 97.14%

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.
Nannoglottis ravida

Cross-Links

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PubChem 101356864
NPASS NPC230903
LOTUS LTS0251415
wikiData Q105271871