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
- 37055
- Core Entity Id
- 44390
- Source Entity Count
- 1
- Preferred Name
- Yuzhizioside
- Name En
- Pubchem Id
- 11968321
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C
- Molecular Formula
- C52H84O21
- Molecular Weight
- 1045.2230
- Inchikey
- VWDQIPTYOBILKU-OSBCEVJQSA-N
- Inchi
- InChI=1S/C52H84O21/c1-47(2)14-16-52(46(65)73-44-40(64)37(61)35(59)28(70-44)22-68-42-39(63)36(60)34(58)27(19-53)69-42)17-15-50(6)23(24(52)18-47)8-9-30-49(5)12-11-31(48(3,4)29(49)10-13-51(30,50)7)71-45-41(33(57)26(55)21-67-45)72-43-38(62)32(56)25(54)20-66-43/h8,24-45,53-64H,9-22H2,1-7H3/t24?,25-,26-,27-,28-,29?,30?,31?,32+,33+,34-,35-,36+,37+,38-,39-,40-,41-,42-,43+,44+,45+,49?,50?,51?,52?/m1/s1
- Isomeric Smiles
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)C2C1)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
- Cas Id
- Ob Score
- Mol Logp
- -0.7571
- Num H Donors
- 12
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Yuzhizioside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Yuzhizioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Yuzhizioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
yuzhizioside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048704
Npass
NPC144832
Tcmid
22941
Pub Chem
11968321
Tcmbank
TCMBANKIN008189
Etcm Ingredient
Yuzhizioside
Itcmdb Generated
ITX-INGREDIENT-619FDD684C4F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C52H84O21/c1-47(2)14-16-52(46(65)73-44-40(64)37(61)35(59)28(70-44)22-68-42-39(63)36(60)34(58)27(19-53)69-42)17-15-50(6)23(24(52)18-47)8-9-30-49(5)12-11-31(48(3,4)29(49)10-13-51(30,50)7)71-45-41(33(57)26(55)21-67-45)72-43-38(62)32(56)25(54)20-66-43/h8,24-45,53-64H,9-22H2,1-7H3/t24?,25-,26-,27-,28-,29?,30?,31?,32+,33+,34-,35-,36+,37+,38-,39-,40-,41-,42-,43+,44+,45+,49?,50?,51?,52?/m1/s1
Mol Wt
1045.223
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C
Mol Log P
-0.7570999999999903
In Ch Ikey
VWDQIPTYOBILKU-OSBCEVJQSA-N
Num Hdonors
12
Drug Likeness
0.073
Num Hacceptors
21
Isomeric Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)C2C1)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
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C
Molecular Weight
1044.550
Molecular Formula
C52H84O21
Molecular Formula
C52H84O21
Molecular Formula
C52H84O21
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.459
Quantitative Estimate Of Drug Likeness（Qed）
0.073