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
- 13954
- Core Entity Id
- 18678
- Source Entity Count
- 1
- Preferred Name
- Cayratinin
- Name En
- Pubchem Id
- 5315757
- Smiles Canonical
- C1=CC(=CC=C1C=CC(=O)OC2C(C(OC(C2O)OC3C(C(C(OC3OC4=C([O+]=C5C=C(C=C(C5=C4)OC6C(C(C(C(O6)CO)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)CO)O)O)CO)O)O.[Cl-]
- Molecular Formula
- C42H47ClO24
- Molecular Weight
- 971.2670
- Inchikey
- HANLPYGUHBXOFP-SZHIZQAYSA-N
- Inchi
- InChI=1S/C42H46O24.ClH/c43-12-25-30(52)33(55)35(57)40(62-25)60-23-10-18(47)9-22-19(23)11-24(37(59-22)16-7-20(48)29(51)21(49)8-16)61-42-39(34(56)31(53)26(13-44)64-42)66-41-36(58)38(32(54)27(14-45)63-41)65-28(50)6-3-15-1-4-17(46)5-2-15;/h1-11,25-27,30-36,38-45,52-58H,12-14H2,(H4-,46,47,48,49,50,51);1H/t25-,26-,27-,30-,31-,32-,33+,34+,35-,36-,38+,39-,40-,41+,42-;/m1./s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C([O+]=C5C=C(C=C(C5=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)CO)O)O)CO)O)O.[Cl-]
- Cas Id
- Ob Score
- Mol Logp
- -5.6412
- Num H Donors
- 15
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cayratinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cayratinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cayratinin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cayratinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cayratinin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019987
Tcmid
3344
Sym Map
SMIT22854
Pub Chem
5315757
Tcmbank
TCMBANKIN031837
Etcm Ingredient
Cayratinin
Itcmdb Generated
ITX-INGREDIENT-496E81A0AEC2ITX-INGREDIENT-94D7CAD16A1D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C42H46O24.ClH/c43-12-25-30(52)33(55)35(57)40(62-25)60-23-10-18(47)9-22-19(23)11-24(37(59-22)16-7-20(48)29(51)21(49)8-16)61-42-39(34(56)31(53)26(13-44)64-42)66-41-36(58)38(32(54)27(14-45)63-41)65-28(50)6-3-15-1-4-17(46)5-2-15;/h1-11,25-27,30-36,38-45,52-58H,12-14H2,(H4-,46,47,48,49,50,51);1H/t25-,26-,27-,30-,31-,32-,33+,34+,35-,36-,38+,39-,40-,41+,42-;/m1./s1
Mol Wt
971.2670000000008
Smiles
C1=CC(=CC=C1C=CC(=O)OC2C(C(OC(C2O)OC3C(C(C(OC3OC4=C([O+]=C5C=C(C=C(C5=C4)OC6C(C(C(C(O6)CO)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)CO)O)O)CO)O)O.[Cl-]
Mol Log P
-5.641199999999991
Version
v2
In Ch Ikey
HANLPYGUHBXOFP-SZHIZQAYSA-N
Suppress
0
Num Hdonors
15
Drug Likeness
0.026
Num Hacceptors
23
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C([O+]=C5C=C(C=C(C5=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)CO)O)O)CO)O)O.[Cl-]
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)OC2C(C(OC(C2O)OC3C(C(C(OC3OC4=C([O+]=C5C=C(C=C(C5=C4)OC6C(C(C(C(O6)CO)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)CO)O)O)CO)O)O.[Cl-]
Molecular Weight
935.250
Molecular Formula
C42H47O24+
Molecular Formula
C42H47ClO24
Molecular Formula
C42H47ClO24
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.028