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
- 17234
- Core Entity Id
- 22325
- Source Entity Count
- 1
- Preferred Name
- Dihydrotutin
- Name En
- Pubchem Id
- 101668470
- Smiles Canonical
- CC(C)C1C2C(C3(C4(CO4)C5C(C3(C1C(=O)O2)O)O5)C)O
- Molecular Formula
- C15H20O6
- Molecular Weight
- 296.3190
- Inchikey
- BGCHVCPVTOYOBZ-ULZPOIKGSA-N
- Inchi
- InChI=1S/C15H20O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h5-11,16,18H,4H2,1-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1
- Isomeric Smiles
- CC(C)[C@@H]1[C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5379
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydrotutin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydrotutin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydrotutin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dihydrotutin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024000
Npass
NPC95038
Tcmid
5731
Pub Chem
101668470
Tcmbank
TCMBANKIN038498
Etcm Ingredient
Dihydrotutin
Itcmdb Generated
ITX-INGREDIENT-8D4E132FC732
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h5-11,16,18H,4H2,1-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1
Mol Wt
296.319
Smiles
CC(C)C1C2C(C3(C4(CO4)C5C(C3(C1C(=O)O2)O)O5)C)O
Mol Log P
-0.5379000000000007
In Ch Ikey
BGCHVCPVTOYOBZ-ULZPOIKGSA-N
Mol2 Path
/TCM_database/2007_3d_all/05732.mol2
Reference
4497
Num Hdonors
2
Drug Likeness
0.499
Num Hacceptors
6
Isomeric Smiles
CC(C)[C@@H]1[C@@H]2[C@H]([C@]3([C@@]4(CO4)[C@H]5[C@@H]([C@]3([C@H]1C(=O)O2)O)O5)C)O
Canonical Smiles
CC(C)C1C2C(C3(C4(CO4)C5C(C3(C1C(=O)O2)O)O5)C)O
Molecular Weight
296.130
Molecular Weight
296.31 g/mol
Molecular Formula
C15H20O6
Molecular Formula
C15H20O6
Molecular Formula
C15H20O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.081
Quantitative Estimate Of Drug Likeness（Qed）
0.499