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
- 30370
- Core Entity Id
- 36943
- Source Entity Count
- 1
- Preferred Name
- Polygonatoside d
- Name En
- Pubchem Id
- 11274536
- Smiles Canonical
- CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)O)C)C)OC18CCC(CO8)COC9C(C(C(C(O9)CO)O)O)O
- Molecular Formula
- C45H72O18
- Molecular Weight
- 901.0530
- Inchikey
- GJLJBRRNGJSLJS-AAYAUBGESA-N
- Inchi
- InChI=1S/C45H72O18/c1-19-30-27(63-45(19)12-7-21(18-57-45)17-56-40-36(53)34(51)32(49)28(15-46)60-40)14-26-24-6-5-22-13-23(8-10-43(22,3)25(24)9-11-44(26,30)4)59-42-38(55)35(52)39(29(16-47)61-42)62-41-37(54)33(50)31(48)20(2)58-41/h5,19-21,23-42,46-55H,6-18H2,1-4H3/t19-,20-,21-,23-,24+,25-,26-,27-,28+,29+,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(CC[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)C)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
- -0.8135
- Num H Donors
- 10
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Polygonatoside D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Polygonatoside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Polygonatoside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
polygonatoside d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL506879
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL506879
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL506879
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040433
Npass
NPC6806
Tcmid
17632
Pub Chem
11274536
Tcmbank
TCMBANKIN048646
Etcm Ingredient
Polygonatoside D
Itcmdb Generated
ITX-INGREDIENT-8EF01D5C8A4A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C45H72O18/c1-19-30-27(63-45(19)12-7-21(18-57-45)17-56-40-36(53)34(51)32(49)28(15-46)60-40)14-26-24-6-5-22-13-23(8-10-43(22,3)25(24)9-11-44(26,30)4)59-42-38(55)35(52)39(29(16-47)61-42)62-41-37(54)33(50)31(48)20(2)58-41/h5,19-21,23-42,46-55H,6-18H2,1-4H3/t19-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42+,43-,44-,45+/m0/s1
Mol Wt
901.0530000000003
Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)O)C)C)OC18CCC(CO8)COC9C(C(C(C(O9)CO)O)O)O
Mol Log P
-0.8134999999999919
In Ch Ikey
GJLJBRRNGJSLJS-AAYAUBGESA-N
Mol2 Path
/TCM_database/2007_3d_all/17646.mol2
Reference
4788
Num Hdonors
10
Drug Likeness
0.127
Num Hacceptors
18
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[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)C)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(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)O)C)C)OC18CCC(CO8)COC9C(C(C(C(O9)CO)O)O)O
Herb Alias Names
CHEMBL506879
Molecular Weight
900.470
Molecular Weight
901 g/mol
Molecular Formula
C45H72O18
Molecular Formula
C45H72O18
Molecular Formula
C45H72O18
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.067
Quantitative Estimate Of Drug Likeness（Qed）
0.127