Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 49656
- Core Entity Id
- 92667
- Source Entity Count
- 1
- Preferred Name
- 2'-O-acetyl saikosaponin b3
- Name En
- Pubchem Id
- 162922311
- Smiles Canonical
- CO[C@@H]1C=C2[C@H]3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CO)[C@@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(C)=O)[C@H]4O)CC[C@]3(C)[C@@H]12
- Molecular Formula
- C45H74O15
- Molecular Weight
- 855.0000
- Inchikey
- QCTZZHDTYSNVPR-OVKJLTMHSA-N
- Inchi
- InChI=1S/C45H74O15/c1-22-31(51)35(60-39-36(57-23(2)49)33(53)32(52)27(19-46)58-39)34(54)38(56-22)59-30-11-12-41(5)28(42(30,6)20-47)10-13-43(7)37(41)26(55-9)16-24-25-17-40(3,4)14-15-45(25,21-48)29(50)18-44(24,43)8/h16,22,25-39,46-48,50-54H,10-15,17-21H2,1-9H3/t22-,25-,26-,27-,28+,29+,30+,31+,32-,33+,34-,35+,36-,37-,38+,39+,41+,42+,43-,44-,45-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.0000
- Num H Donors
- 8
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 10
- Drug Likeness
- Polar Surface Area
- 234.0000
- Molecular Volume
- 603.0000
- Alogp
- 1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2'-O-acetyl saikosaponin b3
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2'-O-acetyl saikosaponin b3
Role
preferred
Source
TCMBank
Preferred
Yes
Name
柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Bupleurum scorzonerifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Radix Bupleuri
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
柴胡Bupleurum scorzonerifoliumRadix Bupleuri1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN032269
Etcm Ingredient
2'-O-acetyl saikosaponin b3
Itcmdb Generated
ITX-INGREDIENT-11AA680FB040ITX-INGREDIENT-68369DF8200B
Attributes
Merged source attributes and domain-specific metadata.
Alog P
1
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(OC([H])([H])[H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])O[H])[C@@]([H])
(O[H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C@@]1([H])O[C@]([H])(O[C@]6([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]
([H])(O[C@]([H])(O[C@]7([H])C([H])([H])O[H])[C@]([H])(OC(C([H])([H])[H])=O)[C@@]([H])(O[H])[C@]7([H])O[H])[C@@]6([H])O[H]
37 Flag
37
C Count
45
N Count
0
O Count
15
P Count
0
S Count
0
Tcm Name
柴胡
Tcm Name2
Bupleurum scorzonerifolium
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum scorzonerifolium/2'-O-acetyl saikosaponin b3.mol2
Tcm Name En
Radix Bupleuri
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Num H Donors
8
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Num H Acceptors
15
Molecular Weight
854.500
Molecular Volume
603
Molecular Weight
855
Molecular Formula
C45H74O15
Molecular Formula
C45H74O15
Num Rotatable Bonds
10
Molecular Polar Surface Area
234
Fda Maximum Daily Dose (Fdamdd)
0.700
Quantitative Estimate Of Drug Likeness（Qed）
0.094