PlantaeDB Logo
Login Sign-up

(1R,2S,4aS,4bS,6aS,8S,10aR,10bS,12aS)-8-[(3R)-3-hydroxy-4-methylpent-4-enyl]-1,4b,6a,8,10a,12a-hexamethyl-2,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol

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

Top
Internal ID cdedf752-c459-47da-828a-ea8630ba24a7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name (1R,2S,4aS,4bS,6aS,8S,10aR,10bS,12aS)-8-[(3R)-3-hydroxy-4-methylpent-4-enyl]-1,4b,6a,8,10a,12a-hexamethyl-2,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol
SMILES (Canonical) CC1C(CCC2C1(CCC3C2(CCC4(C3(CCC(C4)(C)CCC(C(=C)C)O)C)C)C)C)O
SMILES (Isomeric) C[C@H]1[C@H](CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@](C4)(C)CC[C@H](C(=C)C)O)C)C)C)C)O
InChI InChI=1S/C30H52O2/c1-20(2)22(31)11-13-26(4)15-18-30(8)25-12-14-28(6)21(3)23(32)9-10-24(28)29(25,7)17-16-27(30,5)19-26/h21-25,31-32H,1,9-19H2,2-8H3/t21-,22+,23-,24+,25-,26+,27-,28+,29-,30+/m0/s1
InChI Key DUGUOZHQZXSOBI-CQWSXQHKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H52O2
Molecular Weight 444.70 g/mol
Exact Mass 444.396730897 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 9.10
Atomic LogP (AlogP) 7.53
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1R,2S,4aS,4bS,6aS,8S,10aR,10bS,12aS)-8-[(3R)-3-hydroxy-4-methylpent-4-enyl]-1,4b,6a,8,10a,12a-hexamethyl-2,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9960 99.60%
Caco-2 - 0.6163 61.63%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.4641 46.41%
OATP2B1 inhibitior - 0.5743 57.43%
OATP1B1 inhibitior + 0.9105 91.05%
OATP1B3 inhibitior + 0.9596 95.96%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.6338 63.38%
P-glycoprotein inhibitior - 0.6904 69.04%
P-glycoprotein substrate + 0.5103 51.03%
CYP3A4 substrate + 0.6931 69.31%
CYP2C9 substrate - 0.6499 64.99%
CYP2D6 substrate - 0.6843 68.43%
CYP3A4 inhibition - 0.5542 55.42%
CYP2C9 inhibition - 0.8901 89.01%
CYP2C19 inhibition - 0.6835 68.35%
CYP2D6 inhibition - 0.9398 93.98%
CYP1A2 inhibition - 0.8247 82.47%
CYP2C8 inhibition - 0.6885 68.85%
CYP inhibitory promiscuity - 0.6919 69.19%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6260 62.60%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.5183 51.83%
Skin corrosion - 0.9530 95.30%
Ames mutagenesis - 0.7378 73.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6950 69.50%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.6925 69.25%
skin sensitisation + 0.5586 55.86%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7276 72.76%
Acute Oral Toxicity (c) III 0.7729 77.29%
Estrogen receptor binding + 0.7695 76.95%
Androgen receptor binding + 0.6933 69.33%
Thyroid receptor binding + 0.6175 61.75%
Glucocorticoid receptor binding + 0.7411 74.11%
Aromatase binding + 0.7208 72.08%
PPAR gamma + 0.5459 54.59%
Honey bee toxicity - 0.6981 69.81%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9895 98.95%

Targets

Top

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.17% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.86% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.80% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.95% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.27% 96.61%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.03% 96.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.06% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.97% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 88.51% 98.10%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.01% 89.05%
CHEMBL233 P35372 Mu opioid receptor 86.10% 97.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.54% 95.89%
CHEMBL206 P03372 Estrogen receptor alpha 84.82% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.61% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.49% 90.08%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.27% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.42% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.12% 96.47%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.22% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.22% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.17% 92.94%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.35% 100.00%

Plants that contains it

Top
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.
Aster ageratoides

Cross-Links

Top
PubChem 162958933
LOTUS LTS0086872
wikiData Q104989221