Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16650
- Core Entity Id
- 21677
- Source Entity Count
- 1
- Preferred Name
- Demethylracemosol
- Name En
- Pubchem Id
- 10404106
- Smiles Canonical
- CC1=C(C=C2CCC3=C(C=CC(=C3O)O)C4C2=C1OC(C4)(C)C)O
- Molecular Formula
- C20H22O4
- Molecular Weight
- 326.3920
- Inchikey
- VKSWXZSFBSSEFC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H22O4/c1-10-16(22)8-11-4-5-13-12(6-7-15(21)18(13)23)14-9-20(2,3)24-19(10)17(11)14/h6-8,14,21-23H,4-5,9H2,1-3H3
- Isomeric Smiles
- CC1=C(C=C2CCC3=C(C=CC(=C3O)O)C4C2=C1OC(C4)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.9034
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Demethylracemosol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Demethylracemosol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Demethylracemosol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
马拉巴羊蹄甲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA LA BA YANG TI JIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Malaba Bauhinia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,7,8,12b-tetrahydro-2,2,4-trimethyl-2h-benzo[6,7] cyclohepta [1,2,3-de][1]benzopyran-5,9,10-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,7,8,12b-tetrahydro-2,2,4-trimethyl-2h-benzo[6,7] cyclohepta [1,2,3-de][1]benzopyran-5,9,10-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
13,16,16-trimethyl-15-oxatetracyclo(8.7.1.02,7.014,18)octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1173441
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1173441
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
马拉巴羊蹄甲MA LA BA YANG TI JIAMalaba Bauhinia*1,7,8,12b-tetrahydro-2,2,4-trimethyl-2h-benzo[6,7] cyclohepta [1,2,3-de][1]benzopyran-5,9,10-triol13,16,16-trimethyl-15-oxatetracyclo(8.7.1.02,7.014,18)octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12-triol13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12-triolCHEMBL1173441
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023256
Npass
NPC71046
Tcmid
5094
Pub Chem
10404106
Tcmbank
TCMBANKIN036991
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O4/c1-10-16(22)8-11-4-5-13-12(6-7-15(21)18(13)23)14-9-20(2,3)24-19(10)17(11)14/h6-8,14,21-23H,4-5,9H2,1-3H3
Mol Wt
326.3920000000001
Mol Log P
3.903420000000004
In Ch Ikey
VKSWXZSFBSSEFC-UHFFFAOYSA-N
Tcm Name
马拉巴羊蹄甲
Tcm Name2
MA LA BA YANG TI JIA
Mol2 Path
/TCM_database/2007_3d_all/05095.mol2
Reference
5092
Num Hdonors
3
Tcm Name En
Malaba Bauhinia*
Drug Likeness
0.642
Num Hacceptors
4
Isomeric Smiles
CC1=C(C=C2CCC3=C(C=CC(=C3O)O)C4C2=C1OC(C4)(C)C)O
Canonical Smiles
CC1=C(C=C2CCC3=C(C=CC(=C3O)O)C4C2=C1OC(C4)(C)C)O
Herb Alias Names
13,16,16-trimethyl-15-oxatetracyclo(8.7.1.02,7.014,18)octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12-triol13,16,16-trimethyl-15-oxatetracyclo[8.7.1.02,7.014,18]octadeca-2(7),3,5,10,12,14(18)-hexaene-5,6,12-triolCHEMBL11734411,7,8,12b-tetrahydro-2,2,4-trimethyl-2h-benzo[6,7] cyclohepta [1,2,3-de][1]benzopyran-5,9,10-triol
Molecular Weight
326.4 g/mol
Molecular Formula
C20H22O4
Num Rotatable Bonds
0