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
- 2346
- Core Entity Id
- 5795
- Source Entity Count
- 1
- Preferred Name
- 2-o-beta-d-glucopyranosyl saikosaponin b2
- Name En
- Pubchem Id
- 101634038
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
- Molecular Formula
- C48H78O18
- Molecular Weight
- 943.1340
- Inchikey
- CDJBLKMFFFYPFM-ZNIANERKSA-N
- Inchi
- InChI=1S/C48H78O18/c1-22-31(54)38(65-42-39(35(58)33(56)26(19-50)63-42)66-40-36(59)34(57)32(55)25(18-49)62-40)37(60)41(61-22)64-30-11-12-44(4)27(45(30,5)20-51)10-13-46(6)28(44)9-8-23-24-16-43(2,3)14-15-48(24,21-52)29(53)17-47(23,46)7/h8-9,22,25-42,49-60H,10-21H2,1-7H3/t22-,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]3C=CC5=C6CC(CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C)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]([C@H](O8)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.4952
- Num H Donors
- 12
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-o-beta-d-glucopyranosyl saikosaponin b2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-o-beta-d-glucopyranosyl saikosaponin b2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006200
Tcmid
8729
Pub Chem
101634038
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H78O18/c1-22-31(54)38(65-42-39(35(58)33(56)26(19-50)63-42)66-40-36(59)34(57)32(55)25(18-49)62-40)37(60)41(61-22)64-30-11-12-44(4)27(45(30,5)20-51)10-13-46(6)28(44)9-8-23-24-16-43(2,3)14-15-48(24,21-52)29(53)17-47(23,46)7/h8-9,22,25-42,49-60H,10-21H2,1-7H3/t22-,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
943.1340000000008
Mol Log P
-0.4951999999999936
In Ch Ikey
CDJBLKMFFFYPFM-ZNIANERKSA-N
Num Hdonors
12
Drug Likeness
0.123
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]3C=CC5=C6CC(CC[C@@]6([C@@H](C[C@]54C)O)CO)(C)C)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]([C@H](O8)CO)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O
Molecular Formula
C48H78O18
Num Rotatable Bonds
10