3-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid

PubChem CID: 44577211

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL468394
Topological Polar Surface Area	77.8
Hydrogen Bond Donor Count	3.0
Heavy Atom Count	21.0
Isotope Atom Count	0.0
Molecular Complexity	433.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	5.0
Iupac Name	3-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid
Prediction Hob	1.0
Xlogp	2.5
Molecular Formula	C17H28O4
Prediction Swissadme	1.0
Inchi Key	SGEDHDKBIVWPIX-VUBIOHBQSA-N
Fcsp3	0.8235294117647058
Logs	-2.66
Rotatable Bond Count	4.0
Logd	0.827
Compound Name	3-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid
Prediction Hob Swissadme	1.0
Exact Mass	296.199
Formal Charge	0.0
Monoisotopic Mass	296.199
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	296.4
Covalent Unit Count	1.0
Total Atom Stereocenter Count	5.0
Total Bond Stereocenter Count	0.0
Esol	-2.9761233999999996
Inchi	InChI=1S/C17H28O4/c1-11-4-6-13-16(2,12(11)5-7-15(20)21)9-8-14(19)17(13,3)10-18/h12-14,18-19H,1,4-10H2,2-3H3,(H,20,21)/t12-,13+,14-,16+,17+/m1/s1
Smiles	C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2CCC(=O)O)(C)CO)O
Nring	2.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Acalypha Paniculata (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Acmella Paniculata (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Acypha Paniculata (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Afraegle Paniculata (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Andrographis Alata (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Andrographis Atropurpurea (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Andrographis Echioides (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Andrographis Elongata (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Andrographis Herba (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Andrographis Lineata (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Andrographis Macrobotrys (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Andrographis Nallamalayana (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Andrographis Neesiana (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
15. Outgoing r'ship FOUND_IN to/from Andrographis Serpyllifolia (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Andrographis Viscosula (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Ardisia Paniculata (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Cassine Paniculata (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Coussarea Paniculata (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Crotalaria Paniculata (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Dalbergia Lanceolaria (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Dbergia Paniculata (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Diospyros Paniculata (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Erycibe Paniculata (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Flemingia Paniculata (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Gymnacranthera Paniculata (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Hydrangea Paniculata (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Ipomoea Paniculata (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Jacquemontia Paniculata (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Justicia Paniculata (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Koelreuteria Paniculata (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Meconopsis Paniculata (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Microcos Paniculata (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Murraya Paniculata (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Onosma Paniculata (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Ostodes Paniculata (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Oxyspora Paniculata (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Porana Paniculata (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Sasa Paniculata (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Spilanthes Paniculata (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Stevia Paniculata (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Swertia Paniculata (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Symplocos Paniculata (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Terminalia Paniculata (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Vitex Paniculata (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Wendlandia Paniculata (Plant) Rel Props:Reference:

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3-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid

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Phytochemical Properties

Associated Connections 46

Plant Connections 46