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
- 16006
- Core Entity Id
- 20958
- Source Entity Count
- 1
- Preferred Name
- Cynaphylloside b
- Name En
- Pubchem Id
- 101189290
- Smiles Canonical
- CC1C(C(CC(O1)OC2CCC3(C(C(=O)C=CC3(C2)O)CC(C4(C(CCC4=O)C(=O)C)C)OC(=O)C=CC5=CC=CC=C5)C)OC)OC6C(C(C(C(O6)CO)O)O)O
- Molecular Formula
- C43H58O15
- Molecular Weight
- 814.9220
- Inchikey
- GBYQELGSKUVSSI-HVHBBHRPSA-N
- Inchi
- InChI=1S/C43H58O15/c1-23(45)27-12-13-32(47)42(27,4)33(57-34(48)14-11-25-9-7-6-8-10-25)19-28-29(46)16-18-43(52)21-26(15-17-41(28,43)3)55-35-20-30(53-5)39(24(2)54-35)58-40-38(51)37(50)36(49)31(22-44)56-40/h6-11,14,16,18,24,26-28,30-31,33,35-40,44,49-52H,12-13,15,17,19-22H2,1-5H3/b14-11+/t24-,26+,27-,28+,30+,31-,33-,35+,36-,37+,38-,39-,40+,41-,42-,43+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H](C(=O)C=C[C@@]3(C2)O)C[C@H]([C@@]4([C@H](CCC4=O)C(=O)C)C)OC(=O)/C=C/C5=CC=CC=C5)C)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9727
- Num H Donors
- 5
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.1420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cynaphylloside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cynaphylloside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cynaphylloside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cynaphylloside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
无叶白前
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU YE BAI QIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Leafless Swallowwort*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
无叶白前WU YE BAI QIANLeafless Swallowwort*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022459
Tcmid
4556
Pub Chem
101189290
Tcmbank
TCMBANKIN039816
Etcm Ingredient
Cynaphylloside B
Itcmdb Generated
ITX-INGREDIENT-22A50B0930C2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C43H58O15/c1-23(45)27-12-13-32(47)42(27,4)33(57-34(48)14-11-25-9-7-6-8-10-25)19-28-29(46)16-18-43(52)21-26(15-17-41(28,43)3)55-35-20-30(53-5)39(24(2)54-35)58-40-38(51)37(50)36(49)31(22-44)56-40/h6-11,14,16,18,24,26-28,30-31,33,35-40,44,49-52H,12-13,15,17,19-22H2,1-5H3/b14-11+/t24-,26+,27-,28+,30+,31-,33-,35+,36-,37+,38-,39-,40+,41-,42-,43+/m1/s1
Mol Wt
814.9220000000006
Mol Log P
1.972700000000002
In Ch Ikey
GBYQELGSKUVSSI-HVHBBHRPSA-N
Tcm Name
无叶白前
Tcm Name2
WU YE BAI QIAN
Mol2 Path
/TCM_database/2007_3d_all/04557.mol2
Reference
4218
Num Hdonors
5
Tcm Name En
Leafless Swallowwort*
Drug Likeness
0.142
Num Hacceptors
15
Isomeric Smiles
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H](C(=O)C=C[C@@]3(C2)O)C[C@H]([C@@]4([C@H](CCC4=O)C(=O)C)C)OC(=O)/C=C/C5=CC=CC=C5)C)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Canonical Smiles
CC1C(C(CC(O1)OC2CCC3(C(C(=O)C=CC3(C2)O)CC(C4(C(CCC4=O)C(=O)C)C)OC(=O)C=CC5=CC=CC=C5)C)OC)OC6C(C(C(C(O6)CO)O)O)O
Molecular Weight
814.380
Molecular Formula
C43H58O15
Molecular Formula
C43H58O15
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.935
Quantitative Estimate Of Drug Likeness（Qed）
0.142