IngredientID 5527
4-[(2s,3r)-3-methyl-7-((e)-1-propenyl)-2,3-di-hydro-1,4-benzodioxin-2-yl]-1,3-benzenediol
C18H18O4
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5527
- Core Entity Id
- 9335
- Source Entity Count
- 1
- Preferred Name
- 4-[(2s,3r)-3-methyl-7-((e)-1-propenyl)-2,3-di-hydro-1,4-benzodioxin-2-yl]-1,3-benzenediol
- Name En
- Pubchem Id
- 101273946
- Smiles Canonical
- CC=CC1=CC2=C(C=C1)OC(C(O2)C3=C(C=C(C=C3)O)O)C
- Molecular Formula
- C18H18O4
- Molecular Weight
- 298.3380
- Inchikey
- ZSFCGNNMMPZMQV-FLWTZZCWSA-N
- Inchi
- InChI=1S/C18H18O4/c1-3-4-12-5-8-16-17(9-12)22-18(11(2)21-16)14-7-6-13(19)10-15(14)20/h3-11,18-20H,1-2H3/b4-3+/t11-,18-/m1/s1
- Isomeric Smiles
- C/C=C/C1=CC2=C(C=C1)O[C@@H]([C@@H](O2)C3=C(C=C(C=C3)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0319
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-[(2S,3R)-3-Methyl-7-((E)-1-propenyl)-2,3-dihydro-1,4-benzo-dioxin-2-yl]-1,3-benzenediol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-[(2S,3R)-3-Methyl-7-((E)-1-propenyl)-2,3-dihydro-1,4-benzo-dioxin-2-yl]-1,3-benzenediol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-[(2s,3r)-3-methyl-7-((e)-1-propenyl)-2,3-di-hydro-1,4-benzodioxin-2-yl]-1,3-benzenediol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-[(2s,3r)-3-methyl-7-((e)-1-propenyl)-2,3-di-hydro-1,4-benzodioxin-2-yl]-1,3-benzenediol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
RI BEN GUI DENG QING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bronzeleaf Rodgersflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-[(2S,3R)-3-Methyl-7-((E)-1-propenyl)-2,3-dihydro-1,4-benzo-dioxin-2-yl]-1,3-benzenediolRI BEN GUI DENG QINGBronzeleaf Rodgersflower
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009890
Tcmid
1468014681
Pub Chem
101273946
Tcmbank
TCMBANKIN033828
Etcm Ingredient
4-[(2S,3R)-3-Methyl-7-((E)-1-propenyl)-2,3-dihydro-1,4-benzo-dioxin-2-yl]-1,3-benzenediol
Itcmdb Generated
ITX-INGREDIENT-00726CE5837EITX-INGREDIENT-9E6B81964944
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H18O4/c1-3-4-12-5-8-16-17(9-12)22-18(11(2)21-16)14-7-6-13(19)10-15(14)20/h3-11,18-20H,1-2H3/b4-3+/t11-,18-/m1/s1
Mol Wt
298.338
Mol Log P
4.031900000000004
In Ch Ikey
ZSFCGNNMMPZMQV-FLWTZZCWSA-N
Tcm Name2
RI BEN GUI DENG QING
Mol2 Path
/TCM_database/2007_3d_all/14688.mol2
Reference
2534
Num Hdonors
2
Tcm Name En
Bronzeleaf Rodgersflower
Drug Likeness
0.878
Num Hacceptors
4
Isomeric Smiles
C/C=C/C1=CC2=C(C=C1)O[C@@H]([C@@H](O2)C3=C(C=C(C=C3)O)O)C
Canonical Smiles
CC=CC1=CC2=C(C=C1)OC(C(O2)C3=C(C=C(C=C3)O)O)C
Molecular Weight
298.120
Molecular Formula
C18H18O4
Molecular Formula
C18H18O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.200
Quantitative Estimate Of Drug Likeness（Qed）
0.878