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
- 25710
- Core Entity Id
- 31773
- Source Entity Count
- 1
- Preferred Name
- Matesaponin 4
- Name En
- Pubchem Id
- 44575761
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C2C1C)C)C(=O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O
- Molecular Formula
- C59H96O26
- Molecular Weight
- 1221.3910
- Inchikey
- KIDKFTVXSGGWRY-BPSBCWRQSA-N
- Inchi
- InChI=1S/C59H96O26/c1-23-11-16-59(54(75)85-52-46(74)42(70)38(66)30(81-52)22-77-49-43(71)40(68)36(64)28(19-60)79-49)18-17-57(7)26(34(59)24(23)2)9-10-32-56(6)14-13-33(55(4,5)31(56)12-15-58(32,57)8)82-53-48(84-50-44(72)39(67)35(63)25(3)78-50)47(27(62)21-76-53)83-51-45(73)41(69)37(65)29(20-61)80-51/h9,23-25,27-53,60-74H,10-22H2,1-8H3/t23-,24+,25+,27+,28-,29-,30-,31+,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48-,49-,50+,51+,52+,53+,56+,57-,58-,59+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.6885
- Num H Donors
- 15
- Num H Acceptors
- 26
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.0510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Matesaponin 4
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Matesaponin 4
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Matesaponin 4
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
巴拉圭茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BA LA GUI CHA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Paraguay Tea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEBI:230236
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:230236
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL449257
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL449257
Role
alias
Source
HERB_v2
Preferred
No
Name
ursolic acid 3-O-(beta-D-glucopyranosyl-(1-->3)-(alpha-L-rhamnopyranosyl-(1-->2))-alpha-L-arabinopyranosyl)-(28-->1)-(beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl)ester
Role
alias
Source
HERB_v2
Preferred
No
Name
ursolic acid 3-O-(beta-D-glucopyranosyl-(1-->3)-(alpha-L-rhamnopyranosyl-(1-->2))-alpha-L-arabinopyranosyl)-(28-->1)-(beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl)ester
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
巴拉圭茶BA LA GUI CHAParaguay TeaCHEBI:230236CHEMBL449257ursolic acid 3-O-(beta-D-glucopyranosyl-(1-->3)-(alpha-L-rhamnopyranosyl-(1-->2))-alpha-L-arabinopyranosyl)-(28-->1)-(beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl)ester
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034552
Tcmid
13594
Pub Chem
44575761
Tcmbank
TCMBANKIN044299
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C59H96O26/c1-23-11-16-59(54(75)85-52-46(74)42(70)38(66)30(81-52)22-77-49-43(71)40(68)36(64)28(19-60)79-49)18-17-57(7)26(34(59)24(23)2)9-10-32-56(6)14-13-33(55(4,5)31(56)12-15-58(32,57)8)82-53-48(84-50-44(72)39(67)35(63)25(3)78-50)47(27(62)21-76-53)83-51-45(73)41(69)37(65)29(20-61)80-51/h9,23-25,27-53,60-74H,10-22H2,1-8H3/t23-,24+,25+,27+,28-,29-,30-,31+,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48-,49-,50+,51+,52+,53+,56+,57-,58-,59+/m1/s1
Mol Wt
1221.391000000001
Mol Log P
-2.688499999999987
In Ch Ikey
KIDKFTVXSGGWRY-BPSBCWRQSA-N
Tcm Name
巴拉圭茶
Tcm Name2
BA LA GUI CHA
Mol2 Path
/TCM_database/2007_3d_all/13601.mol2
Reference
2160
Num Hdonors
15
Tcm Name En
Paraguay Tea
Drug Likeness
0.051
Num Hacceptors
26
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C2C1C)C)C(=O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O
Herb Alias Names
CHEMBL449257CHEBI:230236ursolic acid 3-O-(beta-D-glucopyranosyl-(1-->3)-(alpha-L-rhamnopyranosyl-(1-->2))-alpha-L-arabinopyranosyl)-(28-->1)-(beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl)ester
Molecular Weight
1221.4 g/mol
Molecular Formula
C59H96O26
Num Rotatable Bonds
13