Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34292
- Core Entity Id
- 41311
- Source Entity Count
- 1
- Preferred Name
- Symplocos glomerata saponin 7
- Name En
- Pubchem Id
- 101725724
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
- Molecular Formula
- C52H82O22
- Molecular Weight
- 1059.2060
- Inchikey
- NUVWUBBBRAWZBE-OJDXFZJBSA-N
- Inchi
- InChI=1S/C52H82O22/c1-47(2)14-16-52(46(66)74-44-36(62)33(59)32(58)26(19-53)69-44)17-15-50(6)22(23(52)18-47)8-9-28-49(5)12-11-29(48(3,4)27(49)10-13-51(28,50)7)70-45-39(72-43-35(61)31(57)25(55)21-68-43)37(63)38(40(73-45)41(64)65)71-42-34(60)30(56)24(54)20-67-42/h8,23-40,42-45,53-63H,9-21H2,1-7H3,(H,64,65)/t23-,24+,25+,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+,37-,38-,39+,40-,42-,43-,44-,45+,49-,50+,51+,52-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.6648
- Num H Donors
- 12
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Symplocos glomerata saponin 7
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Symplocos glomerata saponin 7
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Symplocos glomerata saponin 7
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
symplocos glomerata saponin 7
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045228
Tcmid
20519
Pub Chem
101725724
Tcmbank
TCMBANKIN039466
Etcm Ingredient
Symplocos glomerata saponin 7
Itcmdb Generated
ITX-INGREDIENT-7F49350BE425
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C52H82O22/c1-47(2)14-16-52(46(66)74-44-36(62)33(59)32(58)26(19-53)69-44)17-15-50(6)22(23(52)18-47)8-9-28-49(5)12-11-29(48(3,4)27(49)10-13-51(28,50)7)70-45-39(72-43-35(61)31(57)25(55)21-68-43)37(63)38(40(73-45)41(64)65)71-42-34(60)30(56)24(54)20-67-42/h8,23-40,42-45,53-63H,9-21H2,1-7H3,(H,64,65)/t23-,24+,25+,26+,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+,37-,38-,39+,40-,42-,43-,44-,45+,49-,50+,51+,52-/m0/s1
Mol Wt
1059.206000000001
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
Mol Log P
-0.664799999999989
In Ch Ikey
NUVWUBBBRAWZBE-OJDXFZJBSA-N
Mol2 Path
/TCM_database/2007_3d_all/20535.mol2
Reference
3783
Num Hdonors
12
Drug Likeness
0.073
Num Hacceptors
21
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
Molecular Weight
1058.530
Molecular Formula
C52H82O22
Molecular Formula
C52H82O22
Molecular Formula
C52H82O22
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.073