Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10866
- Core Entity Id
- 15240
- Source Entity Count
- 1
- Preferred Name
- Anhydronotoptoloxide
- Name En
- Pubchem Id
- 5319014
- Smiles Canonical
- CC(=C)C1C(O1)CC(=CCOC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C
- Molecular Formula
- C21H20O5
- Molecular Weight
- 352.3860
- Inchikey
- RHKSSBBUZBOFLR-AWNIVKPZSA-N
- Inchi
- InChI=1S/C21H20O5/c1-12(2)20-18(26-20)10-13(3)6-8-24-21-14-4-5-19(22)25-17(14)11-16-15(21)7-9-23-16/h4-7,9,11,18,20H,1,8,10H2,2-3H3/b13-6+
- Isomeric Smiles
- CC(=C)C1C(O1)C/C(=C/COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)/C
- Cas Id
- Ob Score
- Mol Logp
- 4.5979
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Anhydronotoptoloxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anhydronotoptoloxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Anhydronotoptoloxide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Anhydronotoptoloxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
anhydronotoptoloxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-[(E)-3-methyl-4-(3-prop-1-en-2-yloxiran-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSXK2
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-[(E)-3-methyl-4-(3-prop-1-en-2-yloxiran-2-yl)but-2-enoxy]furo[3,2-g]chromen-7-oneAC1NSXK2
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016172
Npass
NPC12136
Tcmid
1279
Sym Map
SMIT14315
Pub Chem
5319014
Tcmbank
TCMBANKIN027383
Etcm Ingredient
Anhydronotoptoloxide
Itcmdb Generated
ITX-INGREDIENT-CCF9A897D482
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H20O5/c1-12(2)20-18(26-20)10-13(3)6-8-24-21-14-4-5-19(22)25-17(14)11-16-15(21)7-9-23-16/h4-7,9,11,18,20H,1,8,10H2,2-3H3/b13-6+
Mol Wt
352.3860000000001
Smiles
CC(=C)C1C(O1)CC(=CCOC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C
Mol Log P
4.597900000000005
Version
v1,v2
In Ch Ikey
RHKSSBBUZBOFLR-AWNIVKPZSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.368
Num Hacceptors
5
Isomeric Smiles
CC(=C)C1C(O1)C/C(=C/COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)/C
Canonical Smiles
CC(=C)C1C(O1)CC(=CCOC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C
Molecular Weight
352.130
Molecule Formula
C21H20O5
Molecular Formula
C21H20O5
Molecular Formula
C21H20O5
Molecular Formula
C21H20O5
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.856
Quantitative Estimate Of Drug Likeness（Qed）
0.368