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
- 30810
- Core Entity Id
- 37428
- Source Entity Count
- 1
- Preferred Name
- Prunose ii
- Name En
- Pubchem Id
- 44575961
- Smiles Canonical
- CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C=CC3=CC=C(C=C3)O)O)O)COC(=O)C)O)OC(=O)C)OC(=O)C
- Molecular Formula
- C30H38O17
- Molecular Weight
- 670.6170
- Inchikey
- KWQIIMNNVXVFMQ-DCILAAIQSA-N
- Inchi
- InChI=1S/C30H38O17/c1-15(31)40-12-23-27(44-17(3)33)28(45-18(4)34)25(37)21(46-23)13-43-30(14-42-16(2)32)29(39)26(38)22(47-30)11-41-24(36)10-7-19-5-8-20(35)9-6-19/h5-10,21-23,25-29,35,37-39H,11-14H2,1-4H3/b10-7+/t21-,22-,23-,25+,26+,27-,28-,29-,30-/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)O)O)COC(=O)C)O)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- -1.1000
- Num H Donors
- 4
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.1110
- Polar Surface Area
- 240.0000
- Molecular Volume
- 418.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Prunose ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Prunose ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
prunose II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
prunose ii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3'',4'',6''-tetra-O-acetyl-6-O-p-coumaroylsucrose
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3'',4'',6''-tetra-O-acetyl-6-O-p-coumaroylsucrose
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50260167
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50260167
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL453506
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL453506
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3'',4'',6''-tetra-O-acetyl-6-O-p-coumaroylsucroseBDBM50260167CHEMBL453506
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040971
Tcmid
17991
Pub Chem
44575961
Tcmbank
TCMBANKIN041142
Etcm Ingredient
prunose II
Itcmdb Generated
ITX-INGREDIENT-D1085EFE291C
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-1
In Ch I
InChI=1S/C30H38O17/c1-15(31)40-12-23-27(44-17(3)33)28(45-18(4)34)25(37)21(46-23)13-43-30(14-42-16(2)32)29(39)26(38)22(47-30)11-41-24(36)10-7-19-5-8-20(35)9-6-19/h5-10,21-23,25-29,35,37-39H,11-14H2,1-4H3/b10-7+/t21-,22-,23-,25+,26+,27-,28-,29-,30-/m1/s1
Mol Wt
670.6170000000003
Smiles
CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C=CC3=CC=C(C=C3)O)O)O)COC(=O)C)O)OC(=O)C)OC(=O)C
37 Flag
37
C Count
30
Mol Log P
-1.099999999999996
N Count
0
O Count
17
P Count
0
S Count
0
In Ch Ikey
KWQIIMNNVXVFMQ-DCILAAIQSA-N
Mol2 Path
/TCM_database/2007_3d_all/18005.mol2
Reference
4641
Num Hdonors
4
Num H Donors
4
Drug Likeness
0.111
Num Hacceptors
17
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)O)O)COC(=O)C)O)OC(=O)C)OC(=O)C
Num H Acceptors
17
Canonical Smiles
CC(=O)OCC1C(C(C(C(O1)COC2(C(C(C(O2)COC(=O)C=CC3=CC=C(C=C3)O)O)O)COC(=O)C)O)OC(=O)C)OC(=O)C
Herb Alias Names
CHEMBL453506BDBM502601671,3'',4'',6''-tetra-O-acetyl-6-O-p-coumaroylsucrose
Molecular Weight
656.200
Molecular Volume
418
Molecular Weight
671
Molecular Formula
C29H36O17
Molecular Formula
C29H36O17
Molecular Formula
C30H38O17
Num Rotatable Bonds
13
Num Rotatable Bonds
18
Molecular Polar Surface Area
240
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.118