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
- 29136
- Core Entity Id
- 35572
- Source Entity Count
- 1
- Preferred Name
- Parisyunnanoside b
- Name En
- Pubchem Id
- 102004849
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6C(=C(O7)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO)OC9C(C(C(O9)CO)O)O)O)O)O)O
- Molecular Formula
- C50H80O21
- Molecular Weight
- 1017.1690
- Inchikey
- GPJHBUPSNWTUHE-VEWPCOCASA-N
- Inchi
- InChI=1S/C50H80O21/c1-20(19-63-45-40(60)38(58)35(55)30(16-51)67-45)6-9-28-21(2)33-29(66-28)15-27-25-8-7-23-14-24(10-12-49(23,4)26(25)11-13-50(27,33)5)65-48-44(71-46-41(61)37(57)34(54)22(3)64-46)42(62)43(32(18-53)69-48)70-47-39(59)36(56)31(17-52)68-47/h7,20,22,24-27,29-48,51-62H,6,8-19H2,1-5H3/t20-,22-,24-,25+,26-,27-,29-,30+,31-,32+,33-,34-,35+,36-,37+,38-,39+,40+,41+,42-,43+,44+,45+,46-,47-,48+,49-,50-/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]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@H]7[C@@H]6C(=C(O7)CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)CO)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.4189
- Num H Donors
- 12
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Parisyunnanoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Parisyunnanoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
parisyunnanoside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
945865-37-2
Role
alias
Source
HERB_v2
Preferred
No
Name
945865-37-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7088
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7088
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
945865-37-2FS-7088
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038869
Tcmid
39996
Pub Chem
102004849137796528
Tcmbank
TCMBANKIN009861
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C50H80O21/c1-20(19-63-45-40(60)38(58)35(55)30(16-51)67-45)6-9-28-21(2)33-29(66-28)15-27-25-8-7-23-14-24(10-12-49(23,4)26(25)11-13-50(27,33)5)65-48-44(71-46-41(61)37(57)34(54)22(3)64-46)42(62)43(32(18-53)69-48)70-47-39(59)36(56)31(17-52)68-47/h7,20,22,24-27,29-48,51-62H,6,8-19H2,1-5H3/t20-,22-,24-,25+,26-,27-,29-,30+,31-,32+,33-,34-,35+,36-,37+,38-,39+,40+,41+,42-,43+,44+,45+,46-,47-,48+,49-,50-/m0/s1
Mol Wt
1017.169000000001
Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6C(=C(O7)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO)OC9C(C(C(O9)CO)O)O)O)O)O)O
Mol Log P
-1.418899999999991
In Ch Ikey
GPJHBUPSNWTUHE-VEWPCOCASA-N
Num Hdonors
12
Drug Likeness
0.084
Num Hacceptors
21
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@H]7[C@@H]6C(=C(O7)CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)CO)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6C(=C(O7)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO)OC9C(C(C(O9)CO)O)O)O)O)O)O
Herb Alias Names
945865-37-2FS-7088
Molecular Weight
1017.2 g/mol
Molecular Formula
C50H80O21
Molecular Formula
C50H80O21
Num Rotatable Bonds
15