Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8135
- Core Entity Id
- 12215
- Source Entity Count
- 1
- Preferred Name
- 7,8-dihydroisoxuxuarine falpha
- Name En
- Pubchem Id
- 21577107
- Smiles Canonical
- CC1CC2C(CCC3(C2(CCC4(C3CC=C5C4=CC(=O)C6(C5(OC7=C(O6)C(=C8C(=C7)C9(CCC2(C3CC(CCC3(CCC2(C9=CC8=O)C)C)(C)C(=O)OC)C)C)C)C)O)C)C)C)(CC1=O)C
- Molecular Formula
- C58H76O8
- Molecular Weight
- 901.2380
- Inchikey
- XLLQPRFLLFYQNK-LMHSNPTESA-N
- Inchi
- InChI=1S/C58H76O8/c1-32-26-41-49(4,30-38(32)60)19-23-53(8)40-15-14-34-35(51(40,6)20-24-54(41,53)9)28-44(61)58(63)57(34,12)65-39-27-36-45(33(2)46(39)66-58)37(59)29-42-52(36,7)21-25-56(11)43-31-50(5,47(62)64-13)17-16-48(43,3)18-22-55(42,56)10/h14,27-29,32,40-41,43,63H,15-26,30-31H2,1-13H3/t32-,40+,41-,43-,48-,49+,50-,51+,52+,53-,54+,55-,56+,57+,58-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC=C5C4=CC(=O)[C@@]6([C@]5(OC7=C(O6)C(=C8C(=C7)[C@@]9(CC[C@]2([C@@H]3C[C@](CC[C@@]3(CC[C@@]2(C9=CC8=O)C)C)(C)C(=O)OC)C)C)C)C)O)C)C)C)(CC1=O)C
- Cas Id
- Ob Score
- Mol Logp
- 11.8632
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7,8-dihydroisoxuxuarine falpha
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7,8-dihydroisoxuxuarine falpha
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012967
Tcmid
5654
Pub Chem
21577107
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C58H76O8/c1-32-26-41-49(4,30-38(32)60)19-23-53(8)40-15-14-34-35(51(40,6)20-24-54(41,53)9)28-44(61)58(63)57(34,12)65-39-27-36-45(33(2)46(39)66-58)37(59)29-42-52(36,7)21-25-56(11)43-31-50(5,47(62)64-13)17-16-48(43,3)18-22-55(42,56)10/h14,27-29,32,40-41,43,63H,15-26,30-31H2,1-13H3/t32-,40+,41-,43-,48-,49+,50-,51+,52+,53-,54+,55-,56+,57+,58-/m1/s1
Mol Wt
901.2379999999998
Mol Log P
11.86321999999998
In Ch Ikey
XLLQPRFLLFYQNK-LMHSNPTESA-N
Num Hdonors
1
Drug Likeness
0.277
Num Hacceptors
8
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC=C5C4=CC(=O)[C@@]6([C@]5(OC7=C(O6)C(=C8C(=C7)[C@@]9(CC[C@]2([C@@H]3C[C@](CC[C@@]3(CC[C@@]2(C9=CC8=O)C)C)(C)C(=O)OC)C)C)C)C)O)C)C)C)(CC1=O)C
Canonical Smiles
CC1CC2C(CCC3(C2(CCC4(C3CC=C5C4=CC(=O)C6(C5(OC7=C(O6)C(=C8C(=C7)C9(CCC2(C3CC(CCC3(CCC2(C9=CC8=O)C)C)(C)C(=O)OC)C)C)C)C)O)C)C)C)(CC1=O)C
Molecular Formula
C58H76O8
Num Rotatable Bonds
1