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
- 30366
- Core Entity Id
- 36938
- Source Entity Count
- 1
- Preferred Name
- Polygonatoside a
- Name En
- Pubchem Id
- 11182156
- Smiles Canonical
- CC1C2C(CC3C2(C(=O)CC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)OC18CCC(CO8)COC9C(C(C(C(O9)CO)O)O)O
- Molecular Formula
- C45H70O19
- Molecular Weight
- 915.0360
- Inchikey
- LVSQNJFSNSFJQF-FAWHBWOFSA-N
- Inchi
- InChI=1S/C45H70O19/c1-18-30-26(64-45(18)10-7-20(17-58-45)16-57-40-36(54)33(51)31(49)27(14-46)61-40)12-25-23-6-5-21-11-22(8-9-43(21,3)24(23)13-29(48)44(25,30)4)60-41-38(56)35(53)39(19(2)59-41)63-42-37(55)34(52)32(50)28(15-47)62-42/h5,18-20,22-28,30-42,46-47,49-56H,6-17H2,1-4H3/t18-,19+,20-,22-,23+,24-,25-,26-,27+,28+,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40+,41-,42-,43-,44+,45+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)O[C@]18CC[C@H](CO8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.6345
- Num H Donors
- 10
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Polygonatoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Polygonatoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Polygonatoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
polygonatoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL444418
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL444418
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL444418
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040429
Npass
NPC182900
Tcmid
17629
Pub Chem
11182156
Tcmbank
TCMBANKIN037652
Etcm Ingredient
Polygonatoside A
Itcmdb Generated
ITX-INGREDIENT-762CC0B402F1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C45H70O19/c1-18-30-26(64-45(18)10-7-20(17-58-45)16-57-40-36(54)33(51)31(49)27(14-46)61-40)12-25-23-6-5-21-11-22(8-9-43(21,3)24(23)13-29(48)44(25,30)4)60-41-38(56)35(53)39(19(2)59-41)63-42-37(55)34(52)32(50)28(15-47)62-42/h5,18-20,22-28,30-42,46-47,49-56H,6-17H2,1-4H3/t18-,19+,20-,22-,23+,24-,25-,26-,27+,28+,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,40+,41-,42-,43-,44+,45+/m0/s1
Mol Wt
915.0360000000004
Smiles
CC1C2C(CC3C2(C(=O)CC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)OC18CCC(CO8)COC9C(C(C(C(O9)CO)O)O)O
Mol Log P
-1.634499999999989
In Ch Ikey
LVSQNJFSNSFJQF-FAWHBWOFSA-N
Mol2 Path
/TCM_database/2007_3d_all/17643.mol2
Reference
4788
Num Hdonors
10
Drug Likeness
0.116
Num Hacceptors
19
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)O[C@]18CC[C@H](CO8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
Canonical Smiles
CC1C2C(CC3C2(C(=O)CC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)OC18CCC(CO8)COC9C(C(C(C(O9)CO)O)O)O
Herb Alias Names
CHEMBL444418
Molecular Weight
914.450
Molecular Weight
915 g/mol
Molecular Formula
C45H70O19
Molecular Formula
C45H70O19
Molecular Formula
C45H70O19
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.056
Quantitative Estimate Of Drug Likeness（Qed）
0.116