Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17713
- Core Entity Id
- 22859
- Source Entity Count
- 1
- Preferred Name
- (e)-2,3-bis(2-keto-7-methoxy-chromen-8-yl)acrolein
- Name En
- Pubchem Id
- 10597338
- Smiles Canonical
- COC1=C(C2=C(C=C1)C=CC(=O)O2)C=C(C=O)C3=C(C=CC4=C3OC(=O)C=C4)OC
- Molecular Formula
- C23H16O7
- Molecular Weight
- 404.3740
- Inchikey
- SXMLKPWAEMEUQE-PTNGSMBKSA-N
- Inchi
- InChI=1S/C23H16O7/c1-27-17-7-3-13-5-9-19(25)29-22(13)16(17)11-15(12-24)21-18(28-2)8-4-14-6-10-20(26)30-23(14)21/h3-12H,1-2H3/b15-11-
- Isomeric Smiles
- COC1=C(C2=C(C=C1)C=CC(=O)O2)/C=C(/C=O)\C3=C(C=CC4=C3OC(=O)C=C4)OC
- Cas Id
- 265096-89-7
- Ob Score
- 56.3790
- Mol Logp
- 3.6561
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E)-2,3-Bis(2-Keto-7-Methoxy-Chromen-8-Yl)Acrolein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)-2,3-bis(2-keto-7-methoxy-chromen-8-yl)acrolein
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(E)-2,3-bis(2-keto-7-methoxy-chromen-8-yl)acrolein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-2,3-bis(2-keto-7-methoxy-chromen-8-yl)acrolein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(e)-2,3-bis(2-keto-7-methoxy-chromen-8-yl)acrolein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-2,3-bis(7-methoxy-2-oxo-8-chromenyl)prop-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-2,3-bis(7-methoxy-2-oxochromen-8-yl)prop-2-enal
Role
alias
Source
TCMBank
Preferred
No
Name
cnidimonal
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(E)-2,3-bis(7-methoxy-2-oxo-8-chromenyl)prop-2-enal(E)-2,3-bis(7-methoxy-2-oxochromen-8-yl)prop-2-enalcnidimonal
Cross References
Trusted external identifiers retained for this final record.
Cas
265096-89-7
Herb
HBIN024620HBIN021177
Tcmsp
MOL003605
Sym Map
SMIT05651
Tcm Id
5560
Pub Chem
10597338
Tcmbank
TCMBANKIN001763TCMBANKIN018304
Etcm Ingredient
(E)-2,3-bis(2-keto-7-methoxy-chromen-8-yl)acrolein
Itcmdb Generated
ITX-INGREDIENT-3F73D69E1E8C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C23H16O7/c1-27-17-7-3-13-5-9-19(25)29-22(13)16(17)11-15(12-24)21-18(28-2)8-4-14-6-10-20(26)30-23(14)21/h3-12H,1-2H3/b15-11-
Mol Wt
404.3740000000001
Cas Id
265096-89-7
Smiles
COC1=C(C2=C(C=C1)C=CC(=O)O2)C=C(C=O)C3=C(C=CC4=C3OC(=O)C=C4)OC
Mol Log P
3.656100000000002
Version
v1,v2
In Ch Ikey
SXMLKPWAEMEUQE-PTNGSMBKSA-N
Ob Score
56.37956.3793416256.379342
Suppress
0
Num Hdonors
0
Drug Likeness
0.217
Num Hacceptors
7
Isomeric Smiles
COC1=C(C2=C(C=C1)C=CC(=O)O2)/C=C(/C=O)\C3=C(C=CC4=C3OC(=O)C=C4)OC
Molecule Weight
404.39
Canonical Smiles
COC1=C(C2=C(C=C1)C=CC(=O)O2)C=C(C=O)C3=C(C=CC4=C3OC(=O)C=C4)OC
Molecular Weight
404.090
Molecular Weight
404.37
Molecular Formula
C23H16O7
Molecular Formula
C23H16O7
Molecular Formula
C23H16O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.813
Quantitative Estimate Of Drug Likeness（Qed）
0.217