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
- 27806
- Core Entity Id
- 34090
- Source Entity Count
- 1
- Preferred Name
- Nodifloridin b
- Name En
- Pubchem Id
- 5320183
- Smiles Canonical
- COC1=C(C(=C(C(=C1O)CCCCCC(=O)O)O)C(=O)C=CC=CC=CC(=O)O)O
- Molecular Formula
- C21H24O9
- Molecular Weight
- 420.4140
- Inchikey
- CBVZKEVESCFLRS-UPLAUGARSA-N
- Inchi
- InChI=1S/C21H24O9/c1-30-21-19(28)13(9-5-4-8-12-16(25)26)18(27)17(20(21)29)14(22)10-6-2-3-7-11-15(23)24/h2-3,6-7,10-11,27-29H,4-5,8-9,12H2,1H3,(H,23,24)(H,25,26)/b3-2+,10-6+,11-7-
- Isomeric Smiles
- COC1=C(C(=C(C(=C1O)C(=O)/C=C/C=C/C=C\C(=O)O)O)CCCCCC(=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9354
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nodifloridin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nodifloridin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nodifloridin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nodifloridin b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037201
Npass
NPC110821
Tcmid
15641
Pub Chem
5320183
Tcmbank
TCMBANKIN033926
Etcm Ingredient
Nodifloridin B
Itcmdb Generated
ITX-INGREDIENT-7D602F9FD650
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H24O9/c1-30-21-19(28)13(9-5-4-8-12-16(25)26)18(27)17(20(21)29)14(22)10-6-2-3-7-11-15(23)24/h2-3,6-7,10-11,27-29H,4-5,8-9,12H2,1H3,(H,23,24)(H,25,26)/b3-2+,10-6+,11-7-
Mol Wt
420.4140000000003
Smiles
COC1=C(C(=C(C(=C1O)CCCCCC(=O)O)O)C(=O)C=CC=CC=CC(=O)O)O
Mol Log P
2.935400000000001
In Ch Ikey
CBVZKEVESCFLRS-UPLAUGARSA-N
Num Hdonors
5
Drug Likeness
0.148
Num Hacceptors
7
Isomeric Smiles
COC1=C(C(=C(C(=C1O)C(=O)/C=C/C=C/C=C\C(=O)O)O)CCCCCC(=O)O)O
Canonical Smiles
COC1=C(C(=C(C(=C1O)C(=O)C=CC=CC=CC(=O)O)O)CCCCCC(=O)O)O
Molecular Weight
420.140
Molecular Formula
C21H24O9
Molecular Formula
C21H24O9
Molecular Formula
C21H24O9
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.068
Quantitative Estimate Of Drug Likeness（Qed）
0.148