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
- 9726
- Core Entity Id
- 13979
- Source Entity Count
- 1
- Preferred Name
- Aesculioside f
- Name En
- Pubchem Id
- 10796379
- Smiles Canonical
- CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)OC)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C(=CC)C
- Molecular Formula
- C59H92O24
- Molecular Weight
- 1185.3610
- Inchikey
- LFHVPGKXRMSZAI-WFHYTXQKSA-N
- Inchi
- InChI=1S/C59H92O24/c1-12-26(3)48(72)82-46-47(83-49(73)27(4)13-2)59(25-63)29(20-54(46,5)6)28-14-15-33-55(7)18-17-35(56(8,24-62)32(55)16-19-57(33,9)58(28,10)21-34(59)64)78-53-44(80-52-41(70)39(68)37(66)31(23-61)77-52)42(71)43(45(81-53)50(74)75-11)79-51-40(69)38(67)36(65)30(22-60)76-51/h12-14,29-47,51-53,60-71H,15-25H2,1-11H3/b26-12+,27-13-/t29-,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,40+,41+,42-,43-,44+,45-,46-,47-,51-,52-,53+,55-,56+,57+,58+,59-/m0/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)CO)(C)C)OC(=O)/C(=C/C)/C
- Cas Id
- Ob Score
- Mol Logp
- -0.2864
- Num H Donors
- 12
- Num H Acceptors
- 24
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aesculioside F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aesculioside f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aesculioside f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014764
Tcmid
38062
Pub Chem
10796379
Tcmbank
TCMBANKIN059381
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C59H92O24/c1-12-26(3)48(72)82-46-47(83-49(73)27(4)13-2)59(25-63)29(20-54(46,5)6)28-14-15-33-55(7)18-17-35(56(8,24-62)32(55)16-19-57(33,9)58(28,10)21-34(59)64)78-53-44(80-52-41(70)39(68)37(66)31(23-61)77-52)42(71)43(45(81-53)50(74)75-11)79-51-40(69)38(67)36(65)30(22-60)76-51/h12-14,29-47,51-53,60-71H,15-25H2,1-11H3/b26-12+,27-13-/t29-,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,40+,41+,42-,43-,44+,45-,46-,47-,51-,52-,53+,55-,56+,57+,58+,59-/m0/s1
Mol Wt
1185.361
Smiles
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)OC)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C(=CC)C
Mol Log P
-0.2863999999999869
In Ch Ikey
LFHVPGKXRMSZAI-WFHYTXQKSA-N
Num Hdonors
12
Drug Likeness
0.033
Num Hacceptors
24
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)CO)(C)C)OC(=O)/C(=C/C)/C
Canonical Smiles
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)OC)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C(=CC)C
Molecular Formula
C59H92O24
Molecular Formula
C59H92O24
Num Rotatable Bonds
15