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Withanolide D

PubChem CID: 161671

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Compound Synonyms Withanolide D, 30655-48-2, WITHANIA SOMNIFERA, XY366XV8JT, Dihydrowithanolide D, WITHANOLIDE D(P), NSC 179841, NSC-179841, 5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid delta-lactone, (1S,2R,6S,7R,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one, CHEBI:10041, Danggui, Dong Quai, (4beta,5beta,6beta,22R)-4,20-dihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione, (4beta,5beta,6beta,22R)-5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid, delta-lactone, Angelica sinensis root, WithanolideD, Indian ginseng, Chinese angelica, State of Return, Dang gui wei, Dong Quai Root, Tang Kuei Root, Dang Gui Root, Dang Gui Shen, Dong Gui Root, Dang Gui Tou, Winter Cherry Root, Chinese angelica root, AJAGANDHA WHOLE, ASGANDH WHOLE, ASHWAGANDA ROOT, ASGANDH ROOT, ASHVAGANDBA ROOT, ASHWAGANDA WHOLE, ASHWAGANDHA ROOT, ASHVAGANDBA WHOLE, ASHVAGANDHA WHOLE, ASHWAGANDHA WHOLE, Angelicae Sinensis Radix, Angelica Sinensis, Radix, KANAJE HINDI WHOLE, WINTER-CHERRY ROOT, WINTER CHERRY WHOLE, UNII-XY366XV8JT, INDIAN GINSENG WHOLE, SAMM AL FERAKH WHOLE, AMUKKARA IN TAMIL WHOLE, SCHEMBL2231859, CHEMBL4288984, Angelica Sinensis (Oliv.) Diels, DTXSID901317760, NS00125219, C08842, Q27089384, (20R,22R)-5beta,6beta-epoxy-4beta,20-dihydroxy-1-oxowith-2-en-24-enolide, 4beta,20alpha-dihydroxy-1-oxo-5beta,6beta-epoxy-20S,22R-witha-2,24-dienolide, (4 beta,5 beta,6 beta,22R)-5,6-epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid, delta-lactone, [(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxy-ethyl]-hydroxy-dimethyl-[?]one, 5.BETA.-ERGOSTA-2,24-DIEN-26-OIC ACID, 5,6.BETA.-EPOXY-4.BETA.,20,22-TRIHYDROXY-1-OXO-, .DELTA.-LACTONE, (20S,22R)-, 5beta-ERGOSTA-2,24-DIEN-26-OIC ACID, 5,6beta-EPOXY-4beta,20,22-TRIHYDROXY-1-OXO-, delta-LACTONE, (20S,22R)-, ERGOSTA-2,24-DIEN-26-OIC ACID, 5,6-EPOXY-4,20,22-TRIHYDROXY-1-OXO-, .DELTA.-LACTONE, (4.BETA.,5.BETA.,6.BETA.,22R)-, ERGOSTA-2,24-DIEN-26-OIC ACID, 5,6-EPOXY-4,20,22-TRIHYDROXY-1-OXO-, delta-LACTONE, (4beta,5beta,6beta,22R)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 96.4
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCC(CC2CCC3C2CCC2C3CC3CC34CCCC(C)C24)C1
Np Classifier Class Ergostane steroids
Deep Smiles CC=CC)C=O)O[C@H]C6)[C@@][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=C[C@@H]6O))))))O3)))))))))))))O)C
Heavy Atom Count 34.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CCCC(CC2CCC3C2CCC2C3CC3OC34CCCC(O)C24)O1
Classyfire Subclass Steroid lactones
Isotope Atom Count 0.0
Molecular Complexity 1030.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (1S,2R,6S,7R,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.1
Gsk 4 400 Rule False
Molecular Formula C28H38O6
Scaffold Graph Node Bond Level O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC34CC=CC(=O)C24)O1
Inchi Key SASUFNRGCZMRFD-JCUIILOWSA-N
Silicos It Class Soluble
Rotatable Bond Count 2.0
Synonyms 4β,20αf-dihydroxy-1-oxo-5β,6β-epoxy-20r,22r-witha-2,24-dienolide (witha- nolide d), withanolide, withanolide d, withanolides d
Esol Class Moderately soluble
Functional Groups CC1=C(C)C(=O)OCC1, CC=CC(C)=O, CO, C[C@H]1O[C@@]1(C)C
Compound Name Withanolide D
Exact Mass 470.267
Formal Charge 0.0
Monoisotopic Mass 470.267
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 470.6
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1
Smiles CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Steroids

  • 1. Outgoing r'ship FOUND_IN to/from Brassica Rapa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12549763
  • 2. Outgoing r'ship FOUND_IN to/from Datura Innoxia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16010830
  • 3. Outgoing r'ship FOUND_IN to/from Datura Metel (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12628388
  • 4. Outgoing r'ship FOUND_IN to/from Datura Stramonium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21280589
  • 5. Outgoing r'ship FOUND_IN to/from Lactuca Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17711343
  • 6. Outgoing r'ship FOUND_IN to/from Panax Ginseng (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22298459
  • 7. Outgoing r'ship FOUND_IN to/from Withania Somnifera (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11488457
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