Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30369
- Core Entity Id
- 36942
- Source Entity Count
- 1
- Preferred Name
- Polygonatoside c
- Name En
- Pubchem Id
- 11216481
- 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)OC18C(CC(CO8)CO)O
- Molecular Formula
- C39H60O15
- Molecular Weight
- 768.8940
- Inchikey
- KMHFCAMFKGPAMV-MQSJDRGOSA-N
- Inchi
- InChI=1S/C39H60O15/c1-16-28-24(54-39(16)27(43)9-18(13-40)15-49-39)11-23-21-6-5-19-10-20(7-8-37(19,3)22(21)12-26(42)38(23,28)4)51-35-33(48)31(46)34(17(2)50-35)53-36-32(47)30(45)29(44)25(14-41)52-36/h5,16-18,20-25,27-36,40-41,43-48H,6-15H2,1-4H3/t16-,17+,18-,20-,21+,22-,23-,24-,25+,27-,28-,29+,30-,31+,32+,33+,34-,35-,36-,37-,38+,39-/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@]18[C@H](C[C@H](CO8)CO)O
- Cas Id
- Ob Score
- Mol Logp
- -0.4879
- Num H Donors
- 8
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1590
- Polar Surface Area
- 256.0000
- Molecular Volume
- 589.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Polygonatoside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Polygonatoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Polygonatoside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
polygonatoside c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL500538
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL500538
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL500538
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040432
Npass
NPC161738
Tcmid
17631
Pub Chem
11216481
Tcmbank
TCMBANKIN050217
Etcm Ingredient
Polygonatoside C
Itcmdb Generated
ITX-INGREDIENT-B8EAD6EC882B
Attributes
Merged source attributes and domain-specific metadata.
Alog P
0
In Ch I
InChI=1S/C39H60O15/c1-16-28-24(54-39(16)27(43)9-18(13-40)15-49-39)11-23-21-6-5-19-10-20(7-8-37(19,3)22(21)12-26(42)38(23,28)4)51-35-33(48)31(46)34(17(2)50-35)53-36-32(47)30(45)29(44)25(14-41)52-36/h5,16-18,20-25,27-36,40-41,43-48H,6-15H2,1-4H3/t16-,17+,18-,20-,21+,22-,23-,24-,25+,27-,28-,29+,30-,31+,32+,33+,34-,35-,36-,37-,38+,39-/m0/s1
Mol Wt
768.8940000000003
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)OC18C(CC(CO8)CO)O
37 Flag
37
C Count
44
Mol Log P
-0.4878999999999946
N Count
0
O Count
17
P Count
0
S Count
0
In Ch Ikey
KMHFCAMFKGPAMV-MQSJDRGOSA-N
Mol2 Path
/TCM_database/2007_3d_all/17645.mol2
Reference
4788
Num Hdonors
8
Num H Donors
9
Drug Likeness
0.159
Num Hacceptors
15
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@]18[C@H](C[C@H](CO8)CO)O
Num H Acceptors
17
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)OC18C(CC(CO8)CO)O
Herb Alias Names
CHEMBL500538
Molecular Weight
870.460
Molecular Volume
589
Molecular Weight
768.9 g/mol
Molecular Formula
C44H70O17
Molecular Formula
C39H60O15
Molecular Formula
C39H60O15
Num Rotatable Bonds
6
Num Rotatable Bonds
8
Molecular Polar Surface Area
256
Fda Maximum Daily Dose (Fdamdd)
0.067
Quantitative Estimate Of Drug Likeness（Qed）
0.145