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
- 46108
- Core Entity Id
- 89119
- Source Entity Count
- 1
- Preferred Name
- Patrinia scabiosaefolia Fisch Saponin2
- Name En
- Pubchem Id
- 162833786
- Smiles Canonical
- C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3CC[C@@]4(C)[C@H](CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)O[C@H]6O[C@H]([C@H](O)O[C@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](C)[C@@H](O)[C@H](O)[C@@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
- Molecular Formula
- C59H96O27
- Molecular Weight
- 1237.0000
- Inchikey
- UHEZHDRNZZFXHR-XJSAWQBCSA-N
- Inchi
- InChI=1S/C59H96O27/c1-23-32(63)35(66)40(71)48(78-23)82-44-28(20-60)80-50(43(74)39(44)70)85-47(75)45-38(69)37(68)42(73)51(83-45)86-53(76)59-17-15-54(3,4)19-26(59)25-9-10-30-55(5)13-12-31(56(6,22-61)29(55)11-14-58(30,8)57(25,7)16-18-59)81-52-46(34(65)27(62)21-77-52)84-49-41(72)36(67)33(64)24(2)79-49/h9,23-24,26-52,60-75H,10-22H2,1-8H3/t23-,24+,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-,52+,55+,56+,57-,58-,59+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -2.0000
- Num H Donors
- 16
- Num H Acceptors
- 27
- Num Rotatable Bonds
- 14
- Drug Likeness
- Polar Surface Area
- 433.0000
- Molecular Volume
- 833.0000
- Alogp
- -2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Patrinia scabiosaefolia Fisch Saponin2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Patrinia scabiosaefolia Fisch Saponin2
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN020614
Etcm Ingredient
Patrinia scabiosaefolia Fisch Saponin2
Itcmdb Generated
ITX-INGREDIENT-04126E86CA33ITX-INGREDIENT-780E376D734F
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-2
Smiles
[C@@]1([H])(O[H])C([H])([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H
])[C@@]3(C(O[C@@]4([H])O[C@]([H])([C@@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@@]6([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]6([H])O[H])[C@]([H])(O[H])[C@@]5
([H])O[H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])=O)C([H])([H])C7([H])[H])[C@@]78C([H])([H])[H])[C@@]8(C([H])([H])[H])C([H])([H])C9([H])[H])[C@@]9([H])[C@@]2(C([H])([H])O[H])C([H])([H])[H
])[C@]([H])(O[C@@]%10([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O%10)[C@@]1([H])O[H]
37 Flag
37
C Count
59
N Count
0
O Count
27
P Count
0
S Count
0
Tcm Name
败酱草
Tcm Name2
黄花败酱
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/败酱草/黄花败酱/structure/Patrinia scabiosaefolia Fisch Saponin2.mol2
Tcm Name En
Herba Patriniae
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
16
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Num H Acceptors
27
Molecular Weight
1236.610
Molecular Volume
833
Molecular Weight
1237
Molecular Formula
C59H96O27
Molecular Formula
C59H96O27
Num Rotatable Bonds
14
Molecular Polar Surface Area
433
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.037