Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32705
- Core Entity Id
- 39545
- Source Entity Count
- 1
- Preferred Name
- Scabiosaponin f
- Name En
- Pubchem Id
- 21577278
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O
- Molecular Formula
- C59H96O26
- Molecular Weight
- 1221.3910
- Inchikey
- UTALRKDQMPEZAD-OOQFFGIESA-N
- Inchi
- InChI=1S/C59H96O26/c1-24-34(63)46(83-49-43(72)40(69)37(66)29(21-61)80-49)45(74)51(78-24)84-47-35(64)27(62)22-76-52(47)82-33-12-13-56(6)31(55(33,4)5)11-14-58(8)32(56)10-9-25-26-19-54(2,3)15-17-59(26,18-16-57(25,58)7)53(75)85-50-44(73)41(70)38(67)30(81-50)23-77-48-42(71)39(68)36(65)28(20-60)79-48/h9,24,26-52,60-74H,10-23H2,1-8H3/t24-,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-,56-,57+,58+,59-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.5444
- Num H Donors
- 15
- Num H Acceptors
- 26
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Scabiosaponin F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Scabiosaponin F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Scabiosaponin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scabiosaponin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
华北蓝盆花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA BEI LAN PEN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Huapei Scabious
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL451529
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL451529
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
华北蓝盆花HUA BEI LAN PEN HUAHuapei ScabiousCHEMBL451529
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043264
Npass
NPC79643
Tcmid
19422
Tcm Id
1155411555
Pub Chem
21577278
Tcmbank
TCMBANKIN042760
Etcm Ingredient
Scabiosaponin F
Itcmdb Generated
ITX-INGREDIENT-8C217C26255A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C59H96O26/c1-24-34(63)46(83-49-43(72)40(69)37(66)29(21-61)80-49)45(74)51(78-24)84-47-35(64)27(62)22-76-52(47)82-33-12-13-56(6)31(55(33,4)5)11-14-58(8)32(56)10-9-25-26-19-54(2,3)15-17-59(26,18-16-57(25,58)7)53(75)85-50-44(73)41(70)38(67)30(81-50)23-77-48-42(71)39(68)36(65)28(20-60)79-48/h9,24,26-52,60-74H,10-23H2,1-8H3/t24-,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-,56-,57+,58+,59-/m0/s1
Mol Wt
1221.391000000001
Mol Log P
-2.544399999999991
In Ch Ikey
UTALRKDQMPEZAD-OOQFFGIESA-N
Tcm Name
华北蓝盆花
Tcm Name2
HUA BEI LAN PEN HUA
Mol2 Path
/TCM_database/2007_3d_all/19437.mol2
Reference
3021
Num Hdonors
15
Tcm Name En
Huapei Scabious
Drug Likeness
0.051
Num Hacceptors
26
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O
Herb Alias Names
CHEMBL451529
Molecular Weight
1220.620
Molecular Weight
1221.4 g/mol
Molecular Formula
C59H96O26
Molecular Formula
C59H96O26
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.051