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
- 32338
- Core Entity Id
- 39136
- Source Entity Count
- 1
- Preferred Name
- Saikosaponin p
- Name En
- Pubchem Id
- 6325950
- Smiles Canonical
- CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)CO)C
- Molecular Formula
- C48H78O19
- Molecular Weight
- 959.1330
- Inchikey
- ISWVUAFNLCDOAE-WEQTXTTLSA-N
- Inchi
- InChI=1S/C48H78O19/c1-43(2)13-14-48(21-52)23(15-43)22-7-8-28-44(3)11-10-30(45(4,20-51)27(44)9-12-46(28,5)47(22,6)16-29(48)53)66-42-39(67-41-38(61)35(58)32(55)25(18-50)64-41)36(59)33(56)26(65-42)19-62-40-37(60)34(57)31(54)24(17-49)63-40/h7-8,24-42,49-61H,9-21H2,1-6H3/t24-,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@]12CC[C@@H]([C@@](C1CC[C@@]3(C2C=CC4=C5CC(CCC5([C@H](C[C@]43C)O)CO)(C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.5228
- Num H Donors
- 13
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Saikosaponin P
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Saikosaponin P
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Saikosaponin p
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saikosaponin p
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
小叶黑柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO YE HEI CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Smallleaf Black Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
小叶黑柴胡XIAO YE HEI CHAI HUSmallleaf Black Thorowax
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042813
Npass
NPC164212
Tcmid
19140
Pub Chem
6325950
Tcmbank
TCMBANKIN042295
Etcm Ingredient
Saikosaponin P
Itcmdb Generated
ITX-INGREDIENT-2F7E251D50CE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H78O19/c1-43(2)13-14-48(21-52)23(15-43)22-7-8-28-44(3)11-10-30(45(4,20-51)27(44)9-12-46(28,5)47(22,6)16-29(48)53)66-42-39(67-41-38(61)35(58)32(55)25(18-50)64-41)36(59)33(56)26(65-42)19-62-40-37(60)34(57)31(54)24(17-49)63-40/h7-8,24-42,49-61H,9-21H2,1-6H3/t24-,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
959.133000000001
Mol Log P
-1.522799999999992
In Ch Ikey
ISWVUAFNLCDOAE-WEQTXTTLSA-N
Tcm Name
小叶黑柴胡
Tcm Name2
XIAO YE HEI CHAI HU
Mol2 Path
/TCM_database/2007_3d_all/19155.mol2
Reference
2247
Num Hdonors
13
Tcm Name En
Smallleaf Black Thorowax
Drug Likeness
0.105
Num Hacceptors
19
Isomeric Smiles
C[C@]12CC[C@@H]([C@@](C1CC[C@@]3(C2C=CC4=C5CC(CCC5([C@H](C[C@]43C)O)CO)(C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Canonical Smiles
CC1(CCC2(C(CC3(C(=C2C1)C=CC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)CO)C
Molecular Weight
942.520
Molecular Formula
C48H78O18
Molecular Formula
C48H78O19
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.942
Quantitative Estimate Of Drug Likeness（Qed）
0.116