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
- 25711
- Core Entity Id
- 31774
- Source Entity Count
- 1
- Preferred Name
- Matesaponin 5
- Name En
- Pubchem Id
- 131753118
- 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)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O
- Molecular Formula
- C65H106O31
- Molecular Weight
- 1383.5320
- Inchikey
- KQIHCENNAZOODK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C65H106O31/c1-24-11-16-65(60(84)96-58-49(82)44(77)40(73)32(91-58)23-86-54-50(83)45(78)52(31(21-68)90-54)94-57-48(81)43(76)39(72)30(20-67)89-57)18-17-63(7)27(36(65)25(24)2)9-10-34-62(6)14-13-35(61(4,5)33(62)12-15-64(34,63)8)92-59-53(95-55-46(79)41(74)37(70)26(3)87-55)51(28(69)22-85-59)93-56-47(80)42(75)38(71)29(19-66)88-56/h9,24-26,28-59,66-83H,10-23H2,1-8H3
- 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)COC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -4.8643
- Num H Donors
- 18
- Num H Acceptors
- 31
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.0390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Matesaponin 5
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Matesaponin 5
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
matesaponin 5
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034553
Tcmid
13595
Pub Chem
131753118
Tcmbank
TCMBANKIN040060
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C65H106O31/c1-24-11-16-65(60(84)96-58-49(82)44(77)40(73)32(91-58)23-86-54-50(83)45(78)52(31(21-68)90-54)94-57-48(81)43(76)39(72)30(20-67)89-57)18-17-63(7)27(36(65)25(24)2)9-10-34-62(6)14-13-35(61(4,5)33(62)12-15-64(34,63)8)92-59-53(95-55-46(79)41(74)37(70)26(3)87-55)51(28(69)22-85-59)93-56-47(80)42(75)38(71)29(19-66)88-56/h9,24-26,28-59,66-83H,10-23H2,1-8H3
Mol Wt
1383.532000000001
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)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O
Mol Log P
-4.864300000000001
In Ch Ikey
KQIHCENNAZOODK-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/13602.mol2
Reference
2160
Num Hdonors
18
Drug Likeness
0.039
Num Hacceptors
31
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)COC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)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)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O
Molecular Weight
1383.5 g/mol
Molecular Formula
C65H106O31
Molecular Formula
C65H106O31
Num Rotatable Bonds
16