Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 16Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39988
- Core Entity Id
- 78627
- Source Entity Count
- 1
- Preferred Name
- (1s,2s,4r,6s)-bornane-2,6-diol 2-o-beta-d-gluco-pyranoside
- Name En
- Pubchem Id
- 10947554
- Smiles Canonical
- CC1(C2CC(C1(C(C2)OC3C(C(C(C(O3)CO)O)O)O)C)O)C
- Molecular Formula
- C16H28O7
- Molecular Weight
- 332.3930
- Inchikey
- OSLKFRYNCINSDO-XLKYPMBTSA-N
- Inchi
- InChI=1S/C16H28O7/c1-15(2)7-4-9(18)16(15,3)10(5-7)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3/t7-,8-,9+,10+,11-,12+,13-,14+,16+/m1/s1
- Isomeric Smiles
- C[C@@]12[C@H](C[C@@H](C1(C)C)C[C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.0115
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4490
- Polar Surface Area
- 120.0000
- Molecular Volume
- 228.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1S,2S,4R,6S)-bornane-2,6-diol 2-O-beta -D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,4R,6S)-bornane-2,6-diol 2-O-beta -D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1r,2r,4s,6r)-bornane-2,6-diol 2-o-β-d-gluco-pyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1s,2s,4r,6s)-bornane-2,6-diol 2-o-beta-d-gluco-pyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s,2s,4r,6s)-bornane-2,6-diol 2-o-beta-d-gluco-pyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
砂仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Villous amomum fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2S,4R,6S)-bornane-2,6-diol 2-O-beta -D-glucopyranoside(1r,2r,4s,6r)-bornane-2,6-diol 2-o-β-d-gluco-pyranoside砂仁Villous amomum fruit16.化湿药(9-9)dampness-resolving medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003227
Tcmid
2549
Pub Chem
10947554
Tcmbank
TCMBANKIN011087TCMBANKIN011342TCMBANKIN059507
Etcm Ingredient
(1S,2S,4R,6S)-bornane-2,6-diol 2-O-beta -D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-734AC435AD1FITX-INGREDIENT-B651AFC90AD9ITX-INGREDIENT-E9EC311D38A2
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-1
In Ch I
InChI=1S/C16H28O7/c1-15(2)7-4-9(18)16(15,3)10(5-7)23-14-13(21)12(20)11(19)8(6-17)22-14/h7-14,17-21H,4-6H2,1-3H3/t7-,8-,9+,10+,11-,12+,13-,14+,16+/m1/s1
Mol Wt
332.393
Smiles
CC1(C2CC(C1(C(C2)OC3C(C(C(C(O3)CO)O)O)O)C)O)C[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(O[C@@]2([H])[C@@](C([H])([H])[H])(C(C([H])([H])[H])(C([H])([H])[H])[C@@]3([H])C2([H])[H])[C@@]([H])(O[H])C3([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H
]
37 Flag
37
C Count
16
Mol Log P
-1.011499999999999
N Count
0
O Count
7
P Count
0
S Count
0
In Ch Ikey
OSLKFRYNCINSDO-XLKYPMBTSA-N
Tcm Name
砂仁缩砂密
Tcm Name2
SUO SHA MI
Mol2 Path
/TCM_database/16.化湿药(9-9)/砂仁/Structure/(1S,2S,4R,6S)-bornane-2,6-diol 2-O-beta -D-glucopyranoside.mol2/TCM_database/2007_3d_all/02548.mol2
Reference
4365
Num Hdonors
5
Tcm Name En
Locklebur-like AmomumVillous amomum fruit
Level1 Name
16.化湿药(9-9)
Num H Donors
5
Drug Likeness
0.449
Num Hacceptors
7
Level1 Name En
dampness-resolving medicinal
Isomeric Smiles
C[C@@]12[C@H](C[C@@H](C1(C)C)C[C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Num H Acceptors
7
Canonical Smiles
CC1(C2CC(C1(C(C2)OC3C(C(C(C(O3)CO)O)O)O)C)O)C
Molecular Weight
332.180
Molecular Volume
228
Molecular Weight
332
Molecular Formula
C16H28O7
Molecular Formula
C16H28O7
Molecular Formula
C16H28O7
Num Rotatable Bonds
3
Num Rotatable Bonds
3
Molecular Polar Surface Area
120
Fda Maximum Daily Dose (Fdamdd)
0.232
Quantitative Estimate Of Drug Likeness（Qed）
0.449