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
- 27805
- Core Entity Id
- 34089
- Source Entity Count
- 1
- Preferred Name
- Nodifloridin a
- Name En
- Pubchem Id
- 5320182
- Smiles Canonical
- CC(CCC=CC(=O)O)C1=C(C(=CC(=C1)OC)C(=O)C=CC=CC=CC(=O)O)O
- Molecular Formula
- C22H24O7
- Molecular Weight
- 400.4270
- Inchikey
- AHRYTOIRSZZUSM-VYRIXLJASA-N
- Inchi
- InChI=1S/C22H24O7/c1-15(9-7-8-12-21(26)27)17-13-16(29-2)14-18(22(17)28)19(23)10-5-3-4-6-11-20(24)25/h3-6,8,10-15,28H,7,9H2,1-2H3,(H,24,25)(H,26,27)/b4-3+,10-5+,11-6-,12-8+
- Isomeric Smiles
- CC(CC/C=C/C(=O)O)C1=C(C(=CC(=C1)OC)C(=O)/C=C/C=C/C=C\C(=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.8612
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.2930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nodifloridin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nodifloridin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nodifloridin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nodifloridin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037200
Npass
NPC266756
Tcmid
15640
Pub Chem
5320182
Tcmbank
TCMBANKIN028402
Etcm Ingredient
Nodifloridin A
Itcmdb Generated
ITX-INGREDIENT-99881F26185E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H24O7/c1-15(9-7-8-12-21(26)27)17-13-16(29-2)14-18(22(17)28)19(23)10-5-3-4-6-11-20(24)25/h3-6,8,10-15,28H,7,9H2,1-2H3,(H,24,25)(H,26,27)/b4-3+,10-5+,11-6-,12-8+
Mol Wt
400.4270000000001
Smiles
CC(CCC=CC(=O)O)C1=C(C(=CC(=C1)OC)C(=O)C=CC=CC=CC(=O)O)O
Mol Log P
3.861200000000002
In Ch Ikey
AHRYTOIRSZZUSM-VYRIXLJASA-N
Num Hdonors
3
Drug Likeness
0.293
Num Hacceptors
5
Isomeric Smiles
CC(CC/C=C/C(=O)O)C1=C(C(=CC(=C1)OC)C(=O)/C=C/C=C/C=C\C(=O)O)O
Canonical Smiles
CC(CCC=CC(=O)O)C1=C(C(=CC(=C1)OC)C(=O)C=CC=CC=CC(=O)O)O
Molecular Weight
400.150
Molecular Formula
C22H24O7
Molecular Formula
C22H24O7
Molecular Formula
C22H24O7
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.976
Quantitative Estimate Of Drug Likeness（Qed）
0.223