Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4916
- Core Entity Id
- 8655
- Source Entity Count
- 1
- Preferred Name
- 3-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 102075827
- Smiles Canonical
- CC1CC(C2(C(O1)OC3CC4(C5CCC6(C(CCC6(C5CC=C4CC3O2)O)C7=CC(=O)OC7)C)C=O)OC8C(C(C(C(O8)CO)O)O)O)O
- Molecular Formula
- C35H48O14
- Molecular Weight
- 692.7550
- Inchikey
- ZICWCYSUBPBWJD-YOLKXDTISA-N
- Inchi
- InChI=1S/C35H48O14/c1-16-9-25(38)35(49-30-29(42)28(41)27(40)24(13-36)46-30)31(45-16)47-23-12-33(15-37)18(11-22(23)48-35)3-4-21-20(33)5-7-32(2)19(6-8-34(21,32)43)17-10-26(39)44-14-17/h3,10,15-16,19-25,27-31,36,38,40-43H,4-9,11-14H2,1-2H3/t16-,19-,20+,21-,22-,23-,24-,25-,27-,28+,29-,30+,31+,32-,33-,34+,35-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@]4([C@H]5CC[C@@]6([C@H](CC[C@@]6([C@@H]5CC=C4C[C@H]3O2)O)C7=CC(=O)OC7)C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2550
- Num H Donors
- 6
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-O-beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-o- beta-D- glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3-o- beta-D- glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009158
Npass
NPC175990
Tcmid
36147
Pub Chem
102075827
Tcmbank
TCMBANKIN007779
Etcm Ingredient
3-O-beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-80512A41DFA0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H48O14/c1-16-9-25(38)35(49-30-29(42)28(41)27(40)24(13-36)46-30)31(45-16)47-23-12-33(15-37)18(11-22(23)48-35)3-4-21-20(33)5-7-32(2)19(6-8-34(21,32)43)17-10-26(39)44-14-17/h3,10,15-16,19-25,27-31,36,38,40-43H,4-9,11-14H2,1-2H3/t16-,19-,20+,21-,22-,23-,24-,25-,27-,28+,29-,30+,31+,32-,33-,34+,35-/m1/s1
Mol Wt
692.7550000000006
Smiles
CC1CC(C2(C(O1)OC3CC4(C5CCC6(C(CCC6(C5CC=C4CC3O2)O)C7=CC(=O)OC7)C)C=O)OC8C(C(C(C(O8)CO)O)O)O)O
Mol Log P
-0.2549999999999971
In Ch Ikey
ZICWCYSUBPBWJD-YOLKXDTISA-N
Num Hdonors
6
Drug Likeness
0.125
Num Hacceptors
14
Isomeric Smiles
C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@]4([C@H]5CC[C@@]6([C@H](CC[C@@]6([C@@H]5CC=C4C[C@H]3O2)O)C7=CC(=O)OC7)C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
Canonical Smiles
CC1CC(C2(C(O1)OC3CC4(C5CCC6(C(CCC6(C5CC=C4CC3O2)O)C7=CC(=O)OC7)C)C=O)OC8C(C(C(C(O8)CO)O)O)O)O
Molecular Weight
450.120
Molecular Formula
C21H22O11
Molecular Formula
C35H48O14
Molecular Formula
C35H48O14
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.312