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Isoversiol D

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 c9a4869b-8d90-4697-891c-2145ce8c7251
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name (4aR,6aS,8S,10S,10aS,10bR)-6a,10-dihydroxy-4a,8,10b-trimethyl-3,7,8,9,10,10a-hexahydro-2H-benzo[f]chromen-1-one
SMILES (Canonical) CC1CC(C2C3(C(=O)CCOC3(C=CC2(C1)O)C)C)O
SMILES (Isomeric) C[C@H]1C[C@@H]([C@@H]2[C@]3(C(=O)CCO[C@@]3(C=C[C@]2(C1)O)C)C)O
InChI InChI=1S/C16H24O4/c1-10-8-11(17)13-15(3)12(18)4-7-20-14(15,2)5-6-16(13,19)9-10/h5-6,10-11,13,17,19H,4,7-9H2,1-3H3/t10-,11-,13+,14+,15+,16+/m0/s1
InChI Key TWGAMRNBWXCEKV-MTBPCUBESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C16H24O4
Molecular Weight 280.36 g/mol
Exact Mass 280.16745924 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 0.50
Atomic LogP (AlogP) 1.45
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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(4aR,6aS,8S,10S,10aS,10bR)-6a,10-dihydroxy-4a,8,10b-trimethyl-3,7,8,9,10,10a-hexahydro-2H-benzo(f)chromen-1-one
(4aR,6aS,8S,10S,10aS,10bR)-6a,10-dihydroxy-4a,8,10b-trimethyl-3,7,8,9,10,10a-hexahydro-2H-benzo[f]chromen-1-one
RefChem:150126
CHEBI:207941
(4aR,6aS,8S,10S,10aS,10bR)-6a,10-dihydroxy-4a,8,10b-trimethyl-3,7,8,9,10,10a-hexahydro-2H-benzo[]chromen-1-one

2D Structure

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2D Structure of Isoversiol D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9395 93.95%
Caco-2 + 0.8568 85.68%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5821 58.21%
OATP2B1 inhibitior - 0.8562 85.62%
OATP1B1 inhibitior + 0.9195 91.95%
OATP1B3 inhibitior + 0.9637 96.37%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.6618 66.18%
P-glycoprotein inhibitior - 0.9382 93.82%
P-glycoprotein substrate - 0.7810 78.10%
CYP3A4 substrate + 0.5937 59.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8270 82.70%
CYP3A4 inhibition - 0.5948 59.48%
CYP2C9 inhibition - 0.9115 91.15%
CYP2C19 inhibition - 0.9208 92.08%
CYP2D6 inhibition - 0.9461 94.61%
CYP1A2 inhibition - 0.6145 61.45%
CYP2C8 inhibition - 0.9488 94.88%
CYP inhibitory promiscuity - 0.9373 93.73%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6549 65.49%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9648 96.48%
Skin irritation - 0.5545 55.45%
Skin corrosion - 0.9277 92.77%
Ames mutagenesis - 0.5637 56.37%
Human Ether-a-go-go-Related Gene inhibition - 0.6686 66.86%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8377 83.77%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.5709 57.09%
Acute Oral Toxicity (c) III 0.6120 61.20%
Estrogen receptor binding - 0.5574 55.74%
Androgen receptor binding + 0.5495 54.95%
Thyroid receptor binding + 0.5830 58.30%
Glucocorticoid receptor binding - 0.4792 47.92%
Aromatase binding + 0.6584 65.84%
PPAR gamma - 0.6421 64.21%
Honey bee toxicity - 0.8761 87.61%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.7825 78.25%

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 96.73% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.43% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 92.28% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.41% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.58% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.15% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.72% 97.09%
CHEMBL1871 P10275 Androgen Receptor 87.66% 96.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.56% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.34% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.11% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.38% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.23% 94.45%

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.
There are no matching plants.

Cross-Links

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PubChem 139589748
LOTUS LTS0264485
wikiData Q105265815