2,3-dihydro-3beta-methoxy withaferin A

PubChem CID: 10767792

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Compound Synonyms	2,3-dihydro-3beta-methoxy withaferin A, CHEBI:69121, 3beta-Methoxy-2,3-dihydrowithaferin A, CHEMBL1934583, 3, A-Methoxy-2,3-dihydrowithaferin A, 73365-94-3, (1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one, Quresimine A, SCHEMBL20547177, HY-N5131, BDBM50572805, 3??-Methoxy-2,3-dihydrowithaferin A, AKOS040760221, FS-7248, CS-0032497, E88680, Q27137461, (3beta,4beta,5beta,6beta,22R)-4,27-Dihydroxy-3-methoxy-5,6:22,26-diepoxyergost-24-ene-1,26-dione
Topological Polar Surface Area	106.0
Hydrogen Bond Donor Count	2.0
Heavy Atom Count	36.0
Isotope Atom Count	0.0
Molecular Complexity	1010.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	12.0
Uniprot Id	n.a.
Iupac Name	(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
Prediction Hob	0.0
Xlogp	3.4
Molecular Formula	C29H42O7
Prediction Swissadme	0.0
Inchi Key	MKTMIPAPOLDOQT-QAYSIJLNSA-N
Fcsp3	0.8620689655172413
Logs	-4.41
Rotatable Bond Count	4.0
Logd	3.178
Compound Name	2,3-dihydro-3beta-methoxy withaferin A
Prediction Hob Swissadme	0.0
Exact Mass	502.293
Formal Charge	0.0
Monoisotopic Mass	502.293
Hydrogen Bond Acceptor Count	7.0
Molecular Weight	502.6
Covalent Unit Count	1.0
Total Atom Stereocenter Count	12.0
Total Bond Stereocenter Count	0.0
Esol	-4.821817600000002
Inchi	InChI=1S/C29H42O7/c1-14-10-21(35-26(33)17(14)13-30)15(2)18-6-7-19-16-11-24-29(36-24)25(32)22(34-5)12-23(31)28(29,4)20(16)8-9-27(18,19)3/h15-16,18-22,24-25,30,32H,6-13H2,1-5H3/t15-,16-,18+,19-,20-,21+,22-,24+,25-,27+,28-,29-/m0/s1
Smiles	CC1=C(C(=O)O[C@H](C1)[C@@H](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@@H]([C@@H]6O)OC)C)O5)C)CO
Nring	6.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Arnica Longifolia (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Artanema Longifolia (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Asteracantha Longifolia (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Bassia Longifolia (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Brickellia Longifolia (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Callicarpa Longifolia (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Cryptocarya Longifolia (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Cucurma Longifolia (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Debregeasia Longifolia (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Eurycoma Longifolia (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Holigarna Longifolia (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Madhuca Longifolia (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Mammea Longifolia (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Mentha Longifolia (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Michelia Longifolia (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Morina Longifolia (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Mycetia Longifolia (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Pajanelia Longifolia (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Physalis Alkekengi (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Physalis Angulata (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Physalis Edulis (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Physalis Indica (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Physalis Ixocarpa (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Physalis Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
25. Outgoing r'ship FOUND_IN to/from Physalis Micrantha (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Physalis Minima (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Physalis Peruviana (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Physalis Philadelphica (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Physalis Pubescens (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Physalis Solanaceus (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Physalis Sordida (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Pinus Longifolia (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Polyalthia Longifolia (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Polygala Longifolia (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Polythia Longifolia (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Spirotropis Longifolia (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Veronica Longifolia (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Withania Coagulans (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Withania Sommifera (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Withania Somnifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
41. Outgoing r'ship FOUND_IN to/from Xylosma Longifolia (Plant) Rel Props:Reference:

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2,3-dihydro-3beta-methoxy withaferin A

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Phytochemical Properties

Associated Connections 41

Plant Connections 41