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
- 22165
- Core Entity Id
- 27820
- Source Entity Count
- 1
- Preferred Name
- Inophylloidicacid b2
- Name En
- Pubchem Id
- 125310708
- Smiles Canonical
- CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2C4C(C(C(C(O4)C(=O)O)O)O)O)OCC(F)(F)F
- Molecular Formula
- C22H22F3N3O8S
- Molecular Weight
- 545.4920
- Inchikey
- QAMADAGPAUMTLO-VASIJPDTSA-N
- Inchi
- InChI=1S/C22H22F3N3O8S/c1-10-12(26-7-6-14(10)35-9-22(23,24)25)8-37(34)21-27-11-4-2-3-5-13(11)28(21)19-17(31)15(29)16(30)18(36-19)20(32)33/h2-7,15-19,29-31H,8-9H2,1H3,(H,32,33)/t15-,16-,17+,18+,19-,37+/m1/s1
- Isomeric Smiles
- CC1=C(C=CN=C1C[S@](=O)C2=NC3=CC=CC=C3N2[C@H]4[C@H]([C@@H]([C@H]([C@H](O4)C(=O)O)O)O)O)OCC(F)(F)F
- Cas Id
- Ob Score
- Mol Logp
- 1.0533
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Inophylloidic acid B2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Inophylloidicacid b2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Inophylloidicacid b2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
inophylloidicacid b2
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Inophylloidic acid B2
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030180
Tcmid
11073
Pub Chem
125310708
Tcmbank
TCMBANKIN009766
Etcm Ingredient
Inophylloidic acid B2
Itcmdb Generated
ITX-INGREDIENT-8F2996997BD6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H22F3N3O8S/c1-10-12(26-7-6-14(10)35-9-22(23,24)25)8-37(34)21-27-11-4-2-3-5-13(11)28(21)19-17(31)15(29)16(30)18(36-19)20(32)33/h2-7,15-19,29-31H,8-9H2,1H3,(H,32,33)/t15-,16-,17+,18+,19-,37+/m1/s1
Mol Wt
545.4920000000003
Smiles
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2C4C(C(C(C(O4)C(=O)O)O)O)O)OCC(F)(F)F
Mol Log P
1.053319999999999
In Ch Ikey
QAMADAGPAUMTLO-VASIJPDTSA-N
Num Hdonors
4
Drug Likeness
0.337
Num Hacceptors
10
Isomeric Smiles
CC1=C(C=CN=C1C[S@](=O)C2=NC3=CC=CC=C3N2[C@H]4[C@H]([C@@H]([C@H]([C@H](O4)C(=O)O)O)O)O)OCC(F)(F)F
Canonical Smiles
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2C4C(C(C(C(O4)C(=O)O)O)O)O)OCC(F)(F)F
Molecular Weight
526.330
Molecular Formula
C32H46O6
Molecular Formula
C22H22F3N3O8S
Molecular Formula
C22H22F3N3O8S
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.344
Quantitative Estimate Of Drug Likeness（Qed）
0.161