Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31574
- Core Entity Id
- 38282
- Source Entity Count
- 1
- Preferred Name
- Racemoside
- Name En
- Pubchem Id
- 102253062
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)COC2C(C(C(C(O2)C)O)O)O)O)O)O)O)O)C)C)C)OC1
- Molecular Formula
- C51H84O22
- Molecular Weight
- 1049.2110
- Inchikey
- SJWPDTJDCFSPLW-MGGFFKOMSA-N
- Inchi
- InChI=1S/C51H84O22/c1-20-8-13-51(66-17-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-47-43(63)39(59)44(31(71-47)19-65-46-41(61)37(57)34(54)29(16-52)69-46)72-48-42(62)38(58)35(55)30(70-48)18-64-45-40(60)36(56)33(53)22(3)67-45/h20-48,52-63H,6-19H2,1-5H3/t20-,21-,22-,23+,24-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)O)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- -1.8818
- Num H Donors
- 12
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Racemoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Racemoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Racemoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Racemoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
racemoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041885
Tcmid
23404
Sym Map
SMIT18357
Tcm Id
1385
Pub Chem
102253062
Tcmbank
TCMBANKIN003383
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C51H84O22/c1-20-8-13-51(66-17-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-47-43(63)39(59)44(31(71-47)19-65-46-41(61)37(57)34(54)29(16-52)69-46)72-48-42(62)38(58)35(55)30(70-48)18-64-45-40(60)36(56)33(53)22(3)67-45/h20-48,52-63H,6-19H2,1-5H3/t20-,21-,22-,23+,24-,25+,26-,27-,28-,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,51+/m0/s1
Mol Wt
1049.211000000001
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)COC2C(C(C(C(O2)C)O)O)O)O)O)O)O)O)C)C)C)OC1
Mol Log P
-1.881799999999984
Version
v1,v2
In Ch Ikey
SJWPDTJDCFSPLW-MGGFFKOMSA-N
Suppress
0
Num Hdonors
12
Drug Likeness
0.101
Num Hacceptors
22
Isomeric Smiles
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)COC2C(C(C(C(O2)C)O)O)O)O)O)O)O)O)C)C)C)OC1
Molecular Formula
C51H84O22
Num Rotatable Bonds
11