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
- 11159
- Core Entity Id
- 15569
- Source Entity Count
- 1
- Preferred Name
- Apotutin
- Name En
- Pubchem Id
- 5319591
- Smiles Canonical
- CC1(C2C3C(C4(C5(CO5)C6C(C4(C2C(=O)O3)O1)O6)C)O)C
- Molecular Formula
- C15H18O6
- Molecular Weight
- 294.3030
- Inchikey
- OWWUNIYXXSCMRF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H18O6/c1-12(2)5-6-11(17)19-7(5)8(16)13(3)14(4-18-14)9-10(20-9)15(6,13)21-12/h5-10,16H,4H2,1-3H3
- Isomeric Smiles
- CC1(C2C3C(C4(C5(CO5)C6C(C4(C2C(=O)O3)O1)O6)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- -0.3774
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Apotutin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Apotutin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Apotutin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
apotutin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016517
Npass
NPC91273
Tcmid
1535
Pub Chem
5319591
Tcmbank
TCMBANKIN008187
Etcm Ingredient
Apotutin
Itcmdb Generated
ITX-INGREDIENT-C477C4345C02
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H18O6/c1-12(2)5-6-11(17)19-7(5)8(16)13(3)14(4-18-14)9-10(20-9)15(6,13)21-12/h5-10,16H,4H2,1-3H3
Mol Wt
294.3030000000001
Smiles
CC1(C2C3C(C4(C5(CO5)C6C(C4(C2C(=O)O3)O1)O6)C)O)C
Mol Log P
-0.3774000000000002
In Ch Ikey
OWWUNIYXXSCMRF-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.485
Num Hacceptors
6
Isomeric Smiles
CC1(C2C3C(C4(C5(CO5)C6C(C4(C2C(=O)O3)O1)O6)C)O)C
Canonical Smiles
CC1(C2C3C(C4(C5(CO5)C6C(C4(C2C(=O)O3)O1)O6)C)O)C
Molecular Weight
294.110
Molecular Formula
C15H18O6
Molecular Formula
C15H18O6
Molecular Formula
C15H18O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.566
Quantitative Estimate Of Drug Likeness（Qed）
0.485