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
- 34286
- Core Entity Id
- 41305
- Source Entity Count
- 1
- Preferred Name
- Symplocos glomerata saponin 11
- Name En
- Pubchem Id
- 23251222
- Smiles Canonical
- CC(=O)OC1C(C(C(OC1OC2CCC3(C4CCC5C6=CC(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)(C)C)C)C(=O)O)OC8C(C(C(CO8)O)O)O)O
- Molecular Formula
- C49H76O19
- Molecular Weight
- 969.1280
- Inchikey
- SODWDIOWSDZUPR-LPPVQETMSA-N
- Inchi
- InChI=1S/C49H76O19/c1-22(51)63-37-35(58)36(66-40-33(56)30(53)25(52)21-62-40)38(39(59)60)67-42(37)65-29-12-13-46(6)27(45(29,4)5)11-14-48(8)28(46)10-9-23-24-19-44(2,3)15-17-49(24,18-16-47(23,48)7)43(61)68-41-34(57)32(55)31(54)26(20-50)64-41/h19,23,25-38,40-42,50,52-58H,9-18,20-21H2,1-8H3,(H,59,60)/t23-,25-,26-,27+,28-,29+,30+,31-,32+,33-,34-,35+,36+,37-,38+,40+,41+,42-,46+,47-,48-,49+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@@]3([C@H]4CC[C@@H]5C6=CC(CC[C@@]6(CC[C@]5([C@@]4(CC[C@H]3C2(C)C)C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4427
- Num H Donors
- 9
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.0900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Symplocos glomerata saponin 11
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Symplocos glomerata saponin 11
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Symplocos glomerata saponin 11
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
symplocos glomerata saponin 11
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045222
Tcmid
20523
Pub Chem
23251222
Tcmbank
TCMBANKIN047711
Etcm Ingredient
Symplocos glomerata saponin 11
Itcmdb Generated
ITX-INGREDIENT-68FF6011A8F1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C49H76O19/c1-22(51)63-37-35(58)36(66-40-33(56)30(53)25(52)21-62-40)38(39(59)60)67-42(37)65-29-12-13-46(6)27(45(29,4)5)11-14-48(8)28(46)10-9-23-24-19-44(2,3)15-17-49(24,18-16-47(23,48)7)43(61)68-41-34(57)32(55)31(54)26(20-50)64-41/h19,23,25-38,40-42,50,52-58H,9-18,20-21H2,1-8H3,(H,59,60)/t23-,25-,26-,27+,28-,29+,30+,31-,32+,33-,34-,35+,36+,37-,38+,40+,41+,42-,46+,47-,48-,49+/m1/s1
Mol Wt
969.128000000001
Smiles
CC(=O)OC1C(C(C(OC1OC2CCC3(C4CCC5C6=CC(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)(C)C)C)C(=O)O)OC8C(C(C(CO8)O)O)O)O
Mol Log P
1.442700000000006
In Ch Ikey
SODWDIOWSDZUPR-LPPVQETMSA-N
Mol2 Path
/TCM_database/2007_3d_all/20539.mol2
Reference
3783
Num Hdonors
9
Drug Likeness
0.09
Num Hacceptors
18
Isomeric Smiles
CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@@]3([C@H]4CC[C@@H]5C6=CC(CC[C@@]6(CC[C@]5([C@@]4(CC[C@H]3C2(C)C)C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O
Canonical Smiles
CC(=O)OC1C(C(C(OC1OC2CCC3(C4CCC5C6=CC(CCC6(CCC5(C4(CCC3C2(C)C)C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)(C)C)C)C(=O)O)OC8C(C(C(CO8)O)O)O)O
Molecular Weight
968.500
Molecular Formula
C49H76O19
Molecular Formula
C49H76O19
Molecular Formula
C49H76O19
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.894
Quantitative Estimate Of Drug Likeness（Qed）
0.090