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
- 30809
- Core Entity Id
- 37427
- Source Entity Count
- 1
- Preferred Name
- Prunose i
- Name En
- Pubchem Id
- 44575960
- Smiles Canonical
- [C@]1([H])(OC(C([H])([H])[H])=O)[C@@]([H])(C([H])([H])OC(C([H])([H])[H])=O)O[C@@](O[C@]2(C([H])([H])OC(C([H])([H])[H])=O)O[C@@](C([H])([H])OC(\C(=C(\c3c([H])c([H])c(O[H])c([H])c3[H])[H])[H])=O)([H])[C @@]([H])(OC(C([H])([H])[H])=O)[C@]2([H])O[H])([H])[C@]([H])(O[H])[C@@]1([H])OC(C([H])([H])[H])=O
- Molecular Formula
- C32H40O18
- Molecular Weight
- 712.6540
- Inchikey
- IWFNDNSEUAIXJM-KVWRXITHSA-N
- Inchi
- InChI=1S/C32H40O18/c1-16(33)42-12-24-28(46-18(3)35)30(48-20(5)37)27(40)23(49-24)14-45-32(15-44-17(2)34)31(41)29(47-19(4)36)25(50-32)13-43-26(39)11-8-21-6-9-22(38)10-7-21/h6-11,23-25,27-31,38,40-41H,12-15H2,1-5H3/b11-8+/t23-,24-,25-,27+,28-,29+,30-,31-,32-/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)CO[C@]2([C@@H]([C@H]([C@H](O2)COC(=O)/C=C/C3=CC=C(C=C3)O)OC(=O)C)O)COC(=O)C)O)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- -0.5292
- Num H Donors
- 3
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.1250
- Polar Surface Area
- 246.0000
- Molecular Volume
- 441.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Prunose i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Prunose i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
prunose I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
prunose,i
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
乌梅(绿萼梅)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Prunus mume (Sieb.) Sieb. et Zucc.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,4,3'',4'',6''-penta-O-acetyl-6-O-p-coumaroylsucrose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4,3'',4'',6''-penta-O-acetyl-6-O-p-coumaroylsucrose
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50260166
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50260166
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL504221
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL504221
Role
alias
Source
HERB_v2
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
prunose,i乌梅(绿萼梅)Prunus mume (Sieb.) Sieb. et Zucc.1,4,3'',4'',6''-penta-O-acetyl-6-O-p-coumaroylsucroseBDBM50260166CHEMBL50422114.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040970
Npass
NPC103533
Tcmid
17990
Pub Chem
44575960
Tcmbank
TCMBANKIN038720
Etcm Ingredient
prunose,i
Itcmdb Generated
ITX-INGREDIENT-E5B08020A4A0
Attributes
Merged source attributes and domain-specific metadata.
Alog P
0
In Ch I
InChI=1S/C32H40O18/c1-16(33)42-12-24-28(46-18(3)35)30(48-20(5)37)27(40)23(49-24)14-45-32(15-44-17(2)34)31(41)29(47-19(4)36)25(50-32)13-43-26(39)11-8-21-6-9-22(38)10-7-21/h6-11,23-25,27-31,38,40-41H,12-15H2,1-5H3/b11-8+/t23-,24-,25-,27+,28-,29+,30-,31-,32-/m1/s1
Mol Wt
712.6540000000002
Smiles
[C@]1([H])(OC(C([H])([H])[H])=O)[C@@]([H])(C([H])([H])OC(C([H])([H])[H])=O)O[C@@](O[C@]2(C([H])([H])OC(C([H])([H])[H])=O)O[C@@](C([H])([H])OC(\C(=C(\c3c([H])c([H])c(O[H])c([H])c3[H])[H])[H])=O)([H])[C
@@]([H])(OC(C([H])([H])[H])=O)[C@]2([H])O[H])([H])[C@]([H])(O[H])[C@@]1([H])OC(C([H])([H])[H])=O
37 Flag
37
C Count
31
Mol Log P
-0.5291999999999961
N Count
0
O Count
18
P Count
0
S Count
0
In Ch Ikey
IWFNDNSEUAIXJM-KVWRXITHSA-N
Tcm Name
乌梅(绿萼梅)
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/乌梅(绿萼梅)/3D/prunose I.mol2
Reference
4641
Num Hdonors
3
Tcm Name En
Prunus mume (Sieb.) Sieb. et Zucc.
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Num H Donors
3
Drug Likeness
0.125
Num Hacceptors
18
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)CO[C@]2([C@@H]([C@H]([C@H](O2)COC(=O)/C=C/C3=CC=C(C=C3)O)OC(=O)C)O)COC(=O)C)O)OC(=O)C)OC(=O)C
Num H Acceptors
18
Canonical Smiles
CC(=O)OCC1C(C(C(C(O1)COC2(C(C(C(O2)COC(=O)C=CC3=CC=C(C=C3)O)OC(=O)C)O)COC(=O)C)O)OC(=O)C)OC(=O)C
Herb Alias Names
CHEMBL504221BDBM502601661,4,3'',4'',6''-penta-O-acetyl-6-O-p-coumaroylsucrose
Molecular Weight
712.220
Molecular Volume
441
Molecular Weight
699
Molecular Formula
C32H40O18
Molecular Formula
C31H38O18
Molecular Formula
C32H40O18
Num Rotatable Bonds
14
Num Rotatable Bonds
19
Molecular Polar Surface Area
246
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.125