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
- 30367
- Core Entity Id
- 36939
- Source Entity Count
- 1
- Preferred Name
- Polygonatoside b
- Name En
- Pubchem Id
- 11434544
- Smiles Canonical
- CC1C2C(CC3C2(C(=O)CC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)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
- C45H70O20
- Molecular Weight
- 931.0350
- Inchikey
- ZIMQWKHPEVYWCD-SZMHCWBVSA-N
- Inchi
- InChI=1S/C45H70O20/c1-18-30-25(65-45(18)9-6-19(17-59-45)16-58-40-36(55)33(52)31(50)26(13-46)61-40)11-24-22-5-4-20-10-21(7-8-43(20,2)23(22)12-29(49)44(24,30)3)60-41-38(57)35(54)39(28(15-48)63-41)64-42-37(56)34(53)32(51)27(14-47)62-42/h4,18-19,21-28,30-42,46-48,50-57H,5-17H2,1-3H3/t18-,19-,21-,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)CO)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
- -2.6621
- Num H Donors
- 11
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Polygonatoside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Polygonatoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Polygonatoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
polygonatoside b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL455222
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL455222
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL455222
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040430
Npass
NPC249553
Tcmid
17630
Pub Chem
11434544
Tcmbank
TCMBANKIN048227
Etcm Ingredient
Polygonatoside B
Itcmdb Generated
ITX-INGREDIENT-DCED80D3FA4B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C45H70O20/c1-18-30-25(65-45(18)9-6-19(17-59-45)16-58-40-36(55)33(52)31(50)26(13-46)61-40)11-24-22-5-4-20-10-21(7-8-43(20,2)23(22)12-29(49)44(24,30)3)60-41-38(57)35(54)39(28(15-48)63-41)64-42-37(56)34(53)32(51)27(14-47)62-42/h4,18-19,21-28,30-42,46-48,50-57H,5-17H2,1-3H3/t18-,19-,21-,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
931.0350000000005
Smiles
CC1C2C(CC3C2(C(=O)CC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)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
-2.662099999999985
In Ch Ikey
ZIMQWKHPEVYWCD-SZMHCWBVSA-N
Mol2 Path
/TCM_database/2007_3d_all/17644.mol2
Reference
4788
Num Hdonors
11
Drug Likeness
0.1
Num Hacceptors
20
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)CO)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)CO)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
CHEMBL455222
Molecular Weight
930.450
Molecular Weight
931 g/mol
Molecular Formula
C45H70O20
Molecular Formula
C45H70O20
Molecular Formula
C45H70O20
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.036
Quantitative Estimate Of Drug Likeness（Qed）
0.100