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
- 16007
- Core Entity Id
- 20959
- Source Entity Count
- 1
- Preferred Name
- Cynaphylloside c
- Name En
- Pubchem Id
- 101189291
- 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)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)OC
- Molecular Formula
- C50H70O18
- Molecular Weight
- 959.0920
- Inchikey
- WWUOSSLCTNKALE-YBOYGAKFSA-N
- Inchi
- InChI=1S/C50H70O18/c1-26(52)31-14-15-37(54)49(31,5)38(66-39(55)16-13-29-11-9-8-10-12-29)21-32-33(53)18-20-50(59)24-30(17-19-48(32,50)4)64-40-22-34(60-6)45(27(2)62-40)67-41-23-35(61-7)46(28(3)63-41)68-47-44(58)43(57)42(56)36(25-51)65-47/h8-13,16,18,20,27-28,30-32,34-36,38,40-47,51,56-59H,14-15,17,19,21-25H2,1-7H3/b16-13+/t27-,28-,30+,31-,32+,34+,35+,36-,38-,40+,41+,42-,43+,44-,45-,46-,47+,48-,49-,50+/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]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.5078
- Num H Donors
- 5
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.1180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cynaphylloside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cynaphylloside C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cynaphylloside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cynaphylloside c
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
HBIN022460
Tcmid
4557
Pub Chem
101189291
Tcmbank
TCMBANKIN039379
Etcm Ingredient
Cynaphylloside C
Itcmdb Generated
ITX-INGREDIENT-41456E0C7616
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C50H70O18/c1-26(52)31-14-15-37(54)49(31,5)38(66-39(55)16-13-29-11-9-8-10-12-29)21-32-33(53)18-20-50(59)24-30(17-19-48(32,50)4)64-40-22-34(60-6)45(27(2)62-40)67-41-23-35(61-7)46(28(3)63-41)68-47-44(58)43(57)42(56)36(25-51)65-47/h8-13,16,18,20,27-28,30-32,34-36,38,40-47,51,56-59H,14-15,17,19,21-25H2,1-7H3/b16-13+/t27-,28-,30+,31-,32+,34+,35+,36-,38-,40+,41+,42-,43+,44-,45-,46-,47+,48-,49-,50+/m1/s1
Mol Wt
959.0920000000006
Mol Log P
2.507800000000006
In Ch Ikey
WWUOSSLCTNKALE-YBOYGAKFSA-N
Tcm Name
无叶白前
Tcm Name2
WU YE BAI QIAN
Mol2 Path
/TCM_database/2007_3d_all/04558.mol2
Reference
4218
Num Hdonors
5
Tcm Name En
Leafless Swallowwort*
Drug Likeness
0.118
Num Hacceptors
18
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]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC
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)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)OC
Molecular Weight
958.460
Molecular Formula
C50H70O18
Molecular Formula
C50H70O18
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.948
Quantitative Estimate Of Drug Likeness（Qed）
0.118