Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 5Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30462
- Core Entity Id
- 37046
- Source Entity Count
- 1
- Preferred Name
- Poncimarin
- Name En
- Pubchem Id
- 53909371
- Smiles Canonical
- CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OCC4C(O4)(C)C)C
- Molecular Formula
- C19H22O5
- Molecular Weight
- 330.3800
- Inchikey
- ICRMRGFEHCUSRS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H22O5/c1-18(2)14(23-18)9-12-13(21-10-15-19(3,4)24-15)7-5-11-6-8-16(20)22-17(11)12/h5-8,14-15H,9-10H2,1-4H3
- Isomeric Smiles
- CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OCC4C(O4)(C)C)C
- Cas Id
- 55916-48-8
- Ob Score
- 63.6209
- Mol Logp
- 3.0691
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Poncimarin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Poncimarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Poncimarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Poncimarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
poncimarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
poncimarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
55916-48-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
55916-48-8
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[(3,3-dimethyloxiran-2-yl)methoxy]-8-[(3,3-dimethyloxiran-2-yl)methyl]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[(3,3-dimethyloxiran-2-yl)methoxy]-8-[(3,3-dimethyloxiran-2-yl)methyl]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
XP163688
Role
alias
Source
HERB_v2
Preferred
No
Name
XP163688
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
55916-48-87-[(3,3-dimethyloxiran-2-yl)methoxy]-8-[(3,3-dimethyloxiran-2-yl)methyl]chromen-2-oneXP163688
Cross References
Trusted external identifiers retained for this final record.
Cas
55916-48-8
Herb
HBIN040538
Npass
NPC310839
Tcmid
17690
Tcmsp
MOL013435
Sym Map
SMIT14083
Tcm Id
1683
Pub Chem
53909371
Tcmbank
TCMBANKIN041829
Etcm Ingredient
poncimarin
Itcmdb Generated
ITX-INGREDIENT-9AE2869823B8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H22O5/c1-18(2)14(23-18)9-12-13(21-10-15-19(3,4)24-15)7-5-11-6-8-16(20)22-17(11)12/h5-8,14-15H,9-10H2,1-4H3
Mol Wt
330.3800000000001
Cas Id
55916-48-8
Smiles
CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OCC4C(O4)(C)C)C
Mol Log P
3.069100000000001
Version
v1,v2
In Ch Ikey
ICRMRGFEHCUSRS-UHFFFAOYSA-N
Ob Score
63.62092863.6209280663.621
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/17704.mol2
Reference
3282
Num Hdonors
0
Drug Likeness
0.623
Num Hacceptors
5
Isomeric Smiles
CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OCC4C(O4)(C)C)C
Molecule Weight
330.41
Canonical Smiles
CC1(C(O1)CC2=C(C=CC3=C2OC(=O)C=C3)OCC4C(O4)(C)C)C
Herb Alias Names
55916-48-8XP1636887-[(3,3-dimethyloxiran-2-yl)methoxy]-8-[(3,3-dimethyloxiran-2-yl)methyl]chromen-2-one
Molecular Weight
330.150
Molecular Weight
330.38
Molecular Formula
C19H22O5
Molecular Formula
C19H22O5
Molecular Formula
C19H22O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.898
Quantitative Estimate Of Drug Likeness（Qed）
0.623