Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9724
- Core Entity Id
- 13977
- Source Entity Count
- 1
- Preferred Name
- Aesculioside d
- Name En
- Pubchem Id
- 10796358
- Smiles Canonical
- CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C(=CC)C
- Molecular Formula
- C58H90O24
- Molecular Weight
- 1171.3340
- Inchikey
- YUWQEHOPYCXSDK-BQHOQYACSA-N
- Inchi
- InChI=1S/C58H90O24/c1-11-25(3)48(73)81-45-46(82-49(74)26(4)12-2)58(24-62)28(19-53(45,5)6)27-13-14-32-54(7)17-16-34(55(8,23-61)31(54)15-18-56(32,9)57(27,10)20-33(58)63)77-52-43(79-51-40(69)38(67)36(65)30(22-60)76-51)41(70)42(44(80-52)47(71)72)78-50-39(68)37(66)35(64)29(21-59)75-50/h11-13,28-46,50-52,59-70H,14-24H2,1-10H3,(H,71,72)/b25-11+,26-12-/t28-,29+,30+,31+,32+,33+,34-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44-,45-,46-,50-,51-,52+,54-,55+,56+,57+,58-/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)O)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
- -0.3748
- Num H Donors
- 13
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aesculioside D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aesculioside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aesculioside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
254896-66-7
Role
alias
Source
HERB_v2
Preferred
No
Name
254896-66-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763264
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763264
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
254896-66-7AKOS040763264
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014762
Npass
NPC25998
Tcmid
38060
Pub Chem
10796358
Tcmbank
TCMBANKIN035494
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C58H90O24/c1-11-25(3)48(73)81-45-46(82-49(74)26(4)12-2)58(24-62)28(19-53(45,5)6)27-13-14-32-54(7)17-16-34(55(8,23-61)31(54)15-18-56(32,9)57(27,10)20-33(58)63)77-52-43(79-51-40(69)38(67)36(65)30(22-60)76-51)41(70)42(44(80-52)47(71)72)78-50-39(68)37(66)35(64)29(21-59)75-50/h11-13,28-46,50-52,59-70H,14-24H2,1-10H3,(H,71,72)/b25-11+,26-12-/t28-,29+,30+,31+,32+,33+,34-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44-,45-,46-,50-,51-,52+,54-,55+,56+,57+,58-/m0/s1
Mol Wt
1171.334
Smiles
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C(=CC)C
Mol Log P
-0.3747999999999876
In Ch Ikey
YUWQEHOPYCXSDK-BQHOQYACSA-N
Num Hdonors
13
Drug Likeness
0.043
Num Hacceptors
23
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)O)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)O)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
Herb Alias Names
254896-66-7AKOS040763264
Molecular Formula
C57H88O22
Molecular Formula
C58H90O24
Num Rotatable Bonds
15