Roridin D

Details

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Internal ID 1ef14070-27db-434d-b26f-cfdc2a311d81
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
IUPAC Name (19E,21E)-18-(1-hydroxyethyl)-5,14,26-trimethylspiro[2,10,13,17,24-pentaoxapentacyclo[23.2.1.03,8.08,26.012,14]octacosa-4,19,21-triene-27,2'-oxirane]-11,23-dione
SMILES (Canonical) CC1=CC2C3(CC1)COC(=O)C4C(O4)(CCOC(C=CC=CC(=O)OC5C3(C6(CO6)C(C5)O2)C)C(C)O)C
SMILES (Isomeric) CC1=CC2C3(CC1)COC(=O)C4C(O4)(CCOC(/C=C/C=C/C(=O)OC5C3(C6(CO6)C(C5)O2)C)C(C)O)C
InChI InChI=1S/C29H38O9/c1-17-9-10-28-15-34-25(32)24-26(3,38-24)11-12-33-19(18(2)30)7-5-6-8-23(31)37-20-14-22(36-21(28)13-17)29(16-35-29)27(20,28)4/h5-8,13,18-22,24,30H,9-12,14-16H2,1-4H3/b7-5+,8-6+
InChI Key XZWOQFZHIMDODQ-KQQUZDAGSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C29H38O9
Molecular Weight 530.60 g/mol
Exact Mass 530.25158279 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.55
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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Roridin-D
14682-29-2
RORIDIN
DTXSID101046121
7'-Deoxo-2'-deoxy-2',3'-epoxy-7'-(1-hydroxyethyl)verrucarin A
NSC374338
Verrucarin A, 7'-deoxo-2'-deoxy-2',3'-epoxy-7'-(1-hydroxyethyl)-
NSC-374338

2D Structure

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2D Structure of Roridin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9301 93.01%
Caco-2 - 0.7095 70.95%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7532 75.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8497 84.97%
OATP1B3 inhibitior + 0.9667 96.67%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5771 57.71%
BSEP inhibitior + 0.9780 97.80%
P-glycoprotein inhibitior + 0.8081 80.81%
P-glycoprotein substrate + 0.8672 86.72%
CYP3A4 substrate + 0.6951 69.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8801 88.01%
CYP3A4 inhibition - 0.9538 95.38%
CYP2C9 inhibition - 0.8884 88.84%
CYP2C19 inhibition - 0.9105 91.05%
CYP2D6 inhibition - 0.9394 93.94%
CYP1A2 inhibition - 0.7757 77.57%
CYP2C8 inhibition + 0.5231 52.31%
CYP inhibitory promiscuity - 0.9729 97.29%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5768 57.68%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9340 93.40%
Skin irritation - 0.5963 59.63%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8382 83.82%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.5178 51.78%
skin sensitisation - 0.8386 83.86%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.5291 52.91%
Acute Oral Toxicity (c) I 0.4039 40.39%
Estrogen receptor binding + 0.8414 84.14%
Androgen receptor binding + 0.7332 73.32%
Thyroid receptor binding + 0.5326 53.26%
Glucocorticoid receptor binding + 0.8202 82.02%
Aromatase binding + 0.7116 71.16%
PPAR gamma + 0.6492 64.92%
Honey bee toxicity - 0.6222 62.22%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9594 95.94%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.80% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.66% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.90% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.68% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.76% 96.47%
CHEMBL2581 P07339 Cathepsin D 91.63% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.58% 95.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.77% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.08% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.26% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 89.09% 89.63%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.14% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.35% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.15% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.61% 99.23%

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.
Baccharis artemisioides
Baccharis coridifolia
Baccharis megapotamica

Cross-Links

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PubChem 5477986
LOTUS LTS0018448
wikiData Q104393839