Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19254
- Core Entity Id
- 24581
- Source Entity Count
- 1
- Preferred Name
- Flavonoid ix
- Name En
- Pubchem Id
- 5317358
- Smiles Canonical
- CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O)OC5C(C(C(CO5)O)O)O
- Molecular Formula
- C26H28O14
- Molecular Weight
- 564.4960
- Inchikey
- AIFCZWIWPNQODF-QAHRQGEWSA-N
- Inchi
- InChI=1S/C26H28O14/c1-9-24(40-25-22(34)20(32)16(31)8-36-25)21(33)23(35)26(37-9)38-11-5-14(29)19-15(30)7-17(39-18(19)6-11)10-2-3-12(27)13(28)4-10/h2-7,9,16,20-29,31-35H,8H2,1H3/t9-,16+,20-,21-,22+,23+,24-,25+,26-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.7536
- Num H Donors
- 8
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Flavonoid IX
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Flavonoid ix
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Flavonoid ix
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
flavonoid ix
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026558
Npass
NPC30578
Tcmid
30966
Pub Chem
5317358
Tcmbank
TCMBANKIN024972
Etcm Ingredient
Flavonoid IX
Itcmdb Generated
ITX-INGREDIENT-92077C595939
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H28O14/c1-9-24(40-25-22(34)20(32)16(31)8-36-25)21(33)23(35)26(37-9)38-11-5-14(29)19-15(30)7-17(39-18(19)6-11)10-2-3-12(27)13(28)4-10/h2-7,9,16,20-29,31-35H,8H2,1H3/t9-,16+,20-,21-,22+,23+,24-,25+,26-/m0/s1
Mol Wt
564.4960000000003
Smiles
CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O)OC5C(C(C(CO5)O)O)O
Mol Log P
-0.7535999999999992
In Ch Ikey
AIFCZWIWPNQODF-QAHRQGEWSA-N
Num Hdonors
8
Drug Likeness
0.178
Num Hacceptors
14
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O)OC5C(C(C(CO5)O)O)O
Molecular Weight
564.150
Molecular Formula
C26H28O14
Molecular Formula
C26H28O14
Molecular Formula
C26H28O14
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.021
Quantitative Estimate Of Drug Likeness（Qed）
0.178