ITCMDBv1
IngredientID 6579

5,6-dihydro-1,7-dihydroxy-3,4-dimethoxy-2-methyldibenz[b,f]oxepin

C17H18O5

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6579
Core Entity Id
10491
Source Entity Count
1
Preferred Name
5,6-dihydro-1,7-dihydroxy-3,4-dimethoxy-2-methyldibenz[b,f]oxepin
Name En
Pubchem Id
641747
Smiles Canonical
CC1=C(C2=C(CCC3=C(C=CC=C3O2)O)C(=C1OC)OC)O
Molecular Formula
C17H18O5
Molecular Weight
302.3260
Inchikey
PVDUOXDXTUMWSM-UHFFFAOYSA-N
Inchi
InChI=1S/C17H18O5/c1-9-14(19)16-11(17(21-3)15(9)20-2)8-7-10-12(18)5-4-6-13(10)22-16/h4-6,18-19H,7-8H2,1-3H3
Isomeric Smiles
CC1=C(C2=C(CCC3=C(C=CC=C3O2)O)C(=C1OC)OC)O
Cas Id
Ob Score
Mol Logp
3.3143
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
0.8900
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
5,6-Dihydro-1,7-dihydroxy-3,4-dimethoxy-2-methyldibenz[b,f]oxepin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,6-dihydro-1,7-dihydroxy-3,4-dimethoxy-2-methyldibenz[b,f]oxepin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,6-dihydro-1,7-dihydroxy-3,4-dimethoxy-2-methyldibenz[b,f]oxepin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
彩斑羊蹄甲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CAI BAN YANG TI JIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Variegate Bauhinia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8,9-Dimethoxy-7-methyl-10,11-dihydro-dibenzo[b,f]oxepine-1,6-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,9-dimethoxy-7-methyl-10,11-dihydrodibenzo[b,f]oxepine-1,6-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C17H18O5/c1-9-14(19)16-11(17(21-3)15(9)20-2)8-7-10-12(18)5-4-6-13(10)22-16/h4-6,18-19H,7-8H2,1-3H
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C17H18O5/c1-9-14(19)16-11(17(21-3)15(9)20-2)8-7-10-12(18)5-4-6-13(10)22-16/h4-6,18-19H,7-8H2,1-3H
Role
alias
Source
HERB_v2
Preferred
No
Name
dibenz[b,f]oxepin-1,6-diol, 10,11-dihydro-8,9-dimethoxy-7-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
dibenz[b,f]oxepin-1,6-diol, 10,11-dihydro-8,9-dimethoxy-7-methyl-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

彩斑羊蹄甲CAI BAN YANG TI JIAVariegate Bauhinia*8,9-Dimethoxy-7-methyl-10,11-dihydro-dibenzo[b,f]oxepine-1,6-diol8,9-dimethoxy-7-methyl-10,11-dihydrodibenzo[b,f]oxepine-1,6-diolInChI=1/C17H18O5/c1-9-14(19)16-11(17(21-3)15(9)20-2)8-7-10-12(18)5-4-6-13(10)22-16/h4-6,18-19H,7-8H2,1-3Hdibenz[b,f]oxepin-1,6-diol, 10,11-dihydro-8,9-dimethoxy-7-methyl-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011128
Npass
NPC143600
Tcmid
5590
Pub Chem
641747
Tcmbank
TCMBANKIN048257

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C17H18O5/c1-9-14(19)16-11(17(21-3)15(9)20-2)8-7-10-12(18)5-4-6-13(10)22-16/h4-6,18-19H,7-8H2,1-3H3
Mol Wt
302.326
Mol Log P
3.314320000000003
In Ch Ikey
PVDUOXDXTUMWSM-UHFFFAOYSA-N
Tcm Name
彩斑羊蹄甲
Tcm Name2
CAI BAN YANG TI JIA
Mol2 Path
/TCM_database/2007_3d_all/05591.mol2
Reference
3468
Num Hdonors
2
Tcm Name En
Variegate Bauhinia*
Drug Likeness
0.89
Num Hacceptors
5
Isomeric Smiles
CC1=C(C2=C(CCC3=C(C=CC=C3O2)O)C(=C1OC)OC)O
Canonical Smiles
CC1=C(C2=C(CCC3=C(C=CC=C3O2)O)C(=C1OC)OC)O
Herb Alias Names
8,9-dimethoxy-7-methyl-10,11-dihydrodibenzo[b,f]oxepine-1,6-diol8,9-Dimethoxy-7-methyl-10,11-dihydro-dibenzo[b,f]oxepine-1,6-dioldibenz[b,f]oxepin-1,6-diol, 10,11-dihydro-8,9-dimethoxy-7-methyl-InChI=1/C17H18O5/c1-9-14(19)16-11(17(21-3)15(9)20-2)8-7-10-12(18)5-4-6-13(10)22-16/h4-6,18-19H,7-8H2,1-3H
Molecular Weight
302.32 g/mol
Molecular Formula
C17H18O5
Num Rotatable Bonds
2