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
- 25709
- Core Entity Id
- 31772
- Source Entity Count
- 1
- Preferred Name
- Matesaponin 3
- Name En
- Pubchem Id
- 101920697
- 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)O)C)C)C2C1C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O
- Molecular Formula
- C53H86O22
- Molecular Weight
- 1075.2490
- Inchikey
- OOTPRIVIWDPPAS-MFKACLLBSA-N
- Inchi
- InChI=1S/C53H86O22/c1-22-10-15-53(48(67)75-47-41(65)38(62)35(59)28(72-47)21-69-44-39(63)36(60)33(57)26(18-54)70-44)17-16-51(6)24(32(53)23(22)2)8-9-30-50(5)13-12-31(49(3,4)29(50)11-14-52(30,51)7)73-45-42(66)43(25(56)20-68-45)74-46-40(64)37(61)34(58)27(19-55)71-46/h8,22-23,25-47,54-66H,9-21H2,1-7H3/t22-,23+,25+,26-,27-,28-,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43+,44-,45+,46+,47+,50+,51-,52-,53+/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)C)[C@@H]2[C@H]1C)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
- Cas Id
- Ob Score
- Mol Logp
- -1.5403
- Num H Donors
- 13
- Num H Acceptors
- 22
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Matesaponin 3
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Matesaponin 3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Matesaponin 3
Role
preferred
Source
HERB_v2
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
164178-28-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
164178-28-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:230948
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:230948
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL500001
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL500001
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601102243
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601102243
Role
alias
Source
HERB_v2
Preferred
No
Name
Urs-12-en-28-oic acid, 3-[(3-O-I(2)-D-glucopyranosyl-I+/--L-arabinopyranosyl)oxy]-, 6-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranosyl ester, (3I(2))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Urs-12-en-28-oic acid, 3-[(3-O-I(2)-D-glucopyranosyl-I+/--L-arabinopyranosyl)oxy]-, 6-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranosyl ester, (3I(2))-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
巴拉圭茶BA LA GUI CHAParaguay Tea164178-28-3CHEBI:230948CHEMBL500001DTXSID601102243Urs-12-en-28-oic acid, 3-[(3-O-I(2)-D-glucopyranosyl-I+/--L-arabinopyranosyl)oxy]-, 6-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranosyl ester, (3I(2))-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034551
Tcmid
13593
Pub Chem
10192069744575760
Tcmbank
TCMBANKIN043558
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C53H86O22/c1-22-10-15-53(48(67)75-47-41(65)38(62)35(59)28(72-47)21-69-44-39(63)36(60)33(57)26(18-54)70-44)17-16-51(6)24(32(53)23(22)2)8-9-30-50(5)13-12-31(49(3,4)29(50)11-14-52(30,51)7)73-45-42(66)43(25(56)20-68-45)74-46-40(64)37(61)34(58)27(19-55)71-46/h8,22-23,25-47,54-66H,9-21H2,1-7H3/t22-,23+,25+,26-,27-,28-,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43+,44-,45+,46+,47+,50+,51-,52-,53+/m1/s1
Mol Wt
1075.249000000001
Mol Log P
-1.540299999999988
In Ch Ikey
OOTPRIVIWDPPAS-MFKACLLBSA-N
Tcm Name
巴拉圭茶
Tcm Name2
BA LA GUI CHA
Mol2 Path
/TCM_database/2007_3d_all/13600.mol2
Reference
2160
Num Hdonors
13
Tcm Name En
Paraguay Tea
Drug Likeness
0.063
Num Hacceptors
22
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)C)[C@@H]2[C@H]1C)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
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)O)C)C)C2C1C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O
Herb Alias Names
CHEMBL500001CHEBI:230948DTXSID601102243164178-28-3Urs-12-en-28-oic acid, 3-[(3-O-I(2)-D-glucopyranosyl-I+/--L-arabinopyranosyl)oxy]-, 6-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranosyl ester, (3I(2))-
Molecular Weight
1075.2 g/mol
Molecular Formula
C53H86O22
Num Rotatable Bonds
11