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
- 25708
- Core Entity Id
- 31771
- Source Entity Count
- 1
- Preferred Name
- Matesaponin 2
- Name En
- Pubchem Id
- 101920696
- 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)CO)O)O)O
- Molecular Formula
- C53H86O21
- Molecular Weight
- 1059.2500
- Inchikey
- ZGNBKNDOCCHRSM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C53H86O21/c1-22-11-16-53(48(66)74-46-41(65)38(62)35(59)28(20-55)70-46)18-17-51(7)25(32(53)23(22)2)9-10-30-50(6)14-13-31(49(4,5)29(50)12-15-52(30,51)8)71-47-43(73-44-39(63)36(60)33(57)24(3)68-44)42(26(56)21-67-47)72-45-40(64)37(61)34(58)27(19-54)69-45/h9,22-24,26-47,54-65H,10-21H2,1-8H3
- Isomeric 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)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5127
- Num H Donors
- 12
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Matesaponin 2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Matesaponin 2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
matesaponin 2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
164178-27-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
164178-27-2
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601100316
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601100316
Role
alias
Source
itcmdb_public
Preferred
No
Name
Urs-12-en-28-oic acid, 3-[(O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-[I(2)-D-glucopyranosyl-(1a3)]-I+/--L-arabinopyranosyl)oxy]-, I(2)-D-glucopyranosyl ester, (3I(2))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Urs-12-en-28-oic acid, 3-[(O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-[I(2)-D-glucopyranosyl-(1a3)]-I+/--L-arabinopyranosyl)oxy]-, I(2)-D-glucopyranosyl ester, (3I(2))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Urs-12-en-28-oic acid, 3-[(O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-alpha-L-arabinopyranosyl)oxy]-, beta-D-glucopyranosyl ester, (3beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Urs-12-en-28-oic acid, 3-[(O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-alpha-L-arabinopyranosyl)oxy]-, beta-D-glucopyranosyl ester, (3beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
164178-27-2DTXSID601100316Urs-12-en-28-oic acid, 3-[(O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-[I(2)-D-glucopyranosyl-(1a3)]-I+/--L-arabinopyranosyl)oxy]-, I(2)-D-glucopyranosyl ester, (3I(2))-Urs-12-en-28-oic acid, 3-[(O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-alpha-L-arabinopyranosyl)oxy]-, beta-D-glucopyranosyl ester, (3beta)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034550
Tcmid
13592
Pub Chem
10192069673157195
Tcmbank
TCMBANKIN044835
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C53H86O21/c1-22-11-16-53(48(66)74-46-41(65)38(62)35(59)28(20-55)70-46)18-17-51(7)25(32(53)23(22)2)9-10-30-50(6)14-13-31(49(4,5)29(50)12-15-52(30,51)8)71-47-43(73-44-39(63)36(60)33(57)24(3)68-44)42(26(56)21-67-47)72-45-40(64)37(61)34(58)27(19-54)69-45/h9,22-24,26-47,54-65H,10-21H2,1-8H3
Mol Wt
1059.250000000001
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)CO)O)O)O
Mol Log P
-0.5126999999999908
In Ch Ikey
ZGNBKNDOCCHRSM-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/13599.mol2
Reference
2160
Num Hdonors
12
Drug Likeness
0.074
Num Hacceptors
21
Isomeric 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)CO)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)CO)O)O)O
Herb Alias Names
Urs-12-en-28-oic acid, 3-[(O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-alpha-L-arabinopyranosyl)oxy]-, beta-D-glucopyranosyl ester, (3beta)-164178-27-2DTXSID601100316Urs-12-en-28-oic acid, 3-[(O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-[I(2)-D-glucopyranosyl-(1a3)]-I+/--L-arabinopyranosyl)oxy]-, I(2)-D-glucopyranosyl ester, (3I(2))-
Molecular Weight
1059.2 g/mol
Molecular Formula
C53H86O21
Molecular Formula
C53H86O21
Num Rotatable Bonds
10