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
- 32320
- Core Entity Id
- 39115
- Source Entity Count
- 1
- Preferred Name
- Saikosaponin 15
- Name En
- Pubchem Id
- 21637638
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)O
- Molecular Formula
- C48H80O18
- Molecular Weight
- 945.1500
- Inchikey
- UMOLOQQTALHBMF-NSELBMKZSA-N
- Inchi
- InChI=1S/C48H80O18/c1-22-31(54)37(65-42-38(34(57)33(56)27(18-49)63-42)66-40-35(58)32(55)25(52)19-61-40)36(59)41(62-22)64-30-10-11-44(4)28(45(30,5)20-50)9-12-46(6)39(44)26(60-8)15-23-24-16-43(2,3)13-14-48(24,21-51)29(53)17-47(23,46)7/h15,22,24-42,49-59H,9-14,16-21H2,1-8H3/t22-,24+,25-,26-,27-,28-,29+,30+,31+,32+,33-,34+,35-,36-,37+,38-,39-,40+,41+,42+,44+,45+,46-,47-,48-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3[C@@H](C=C5[C@]4(C[C@@H]([C@@]6([C@H]5CC(CC6)(C)C)CO)O)C)OC)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.1513
- Num H Donors
- 11
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Saikosaponin 15
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Saikosaponin 15
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
saikosaponin 15
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042785
Tcmid
19125
Pub Chem
21637638
Tcmbank
TCMBANKIN048225
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H80O18/c1-22-31(54)37(65-42-38(34(57)33(56)27(18-49)63-42)66-40-35(58)32(55)25(52)19-61-40)36(59)41(62-22)64-30-10-11-44(4)28(45(30,5)20-50)9-12-46(6)39(44)26(60-8)15-23-24-16-43(2,3)13-14-48(24,21-51)29(53)17-47(23,46)7/h15,22,24-42,49-59H,9-14,16-21H2,1-8H3/t22-,24+,25-,26-,27-,28-,29+,30+,31+,32+,33-,34+,35-,36-,37+,38-,39-,40+,41+,42+,44+,45+,46-,47-,48-/m1/s1
Mol Wt
945.1500000000008
Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)O
Mol Log P
-0.1512999999999918
In Ch Ikey
UMOLOQQTALHBMF-NSELBMKZSA-N
Mol2 Path
/TCM_database/2007_3d_all/19140.mol2
Reference
660
Num Hdonors
11
Drug Likeness
0.1
Num Hacceptors
18
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3[C@@H](C=C5[C@]4(C[C@@H]([C@@]6([C@H]5CC(CC6)(C)C)CO)O)C)OC)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)O
Molecular Formula
C48H80O18
Molecular Formula
C48H80O18
Num Rotatable Bonds
10