ITCMDBv1
IngredientID 21756

Hydroxy-2,8-dimethyl-6-((3-methyl-2-butenyl)-8-(3,7-dimethyl-2,6-octadienyl)-2h-1-benzopyran-4,7(3h,8h)-dione

C26H36O4

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21756
Core Entity Id
27369
Source Entity Count
1
Preferred Name
Hydroxy-2,8-dimethyl-6-((3-methyl-2-butenyl)-8-(3,7-dimethyl-2,6-octadienyl)-2h-1-benzopyran-4,7(3h,8h)-dione
Name En
Pubchem Id
162904569
Smiles Canonical
CC(C)=CCC/C(C)=C/C[C@@]1(C)C(=O)C(CC=C(C)C)=C(O)C2=C1O[C@H](C)CC2=O
Molecular Formula
C26H36O4
Molecular Weight
412.2600
Inchikey
ISUDURLJZPCYDL-YDAPUKMYSA-N
Inchi
InChI=1S/C26H36O4/c1-16(2)9-8-10-18(5)13-14-26(7)24(29)20(12-11-17(3)4)23(28)22-21(27)15-19(6)30-25(22)26/h9,11,13,19,28H,8,10,12,14-15H2,1-7H3/b18-13+/t19-,26+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
6.4000
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
7
Drug Likeness
Polar Surface Area
63.6000
Molecular Volume
Alogp

Names

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

Name
Hydroxy-2,8-dimethyl-6-((3-methyl-2-butenyl)-8-(3,7-dimethyl-2,6-octadienyl)-2H-1-benzopyran-4,7(3H,8H)-dione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hydroxy-2,8-dimethyl-6-((3-methyl-2-butenyl)-8-(3,7-dimethyl-2,6-octadienyl)-2H-1-benzopyran-4,7(3H,8H)-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hydroxy-2,8-dimethyl-6-((3-methyl-2-butenyl)-8-(3,7-dimethyl-2,6-octadienyl)-2h-1-benzopyran-4,7(3h,8h)-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydroxy-2,8-dimethyl-6-((3-methyl-2-butenyl)-8-(3,7-dimethyl-2,6-octadienyl)-2h-1-benzopyran-4,7(3h,8h)-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白背叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI BEI YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whitebackleaf Mallotus
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

白背叶BAI BEI YEWhitebackleaf Mallotus

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN029688
Tcmid
31185
Tcmbank
TCMBANKIN046289
Etcm Ingredient
Hydroxy-2,8-dimethyl-6-((3-methyl-2-butenyl)-8-(3,7-dimethyl-2,6-octadienyl)-2H-1-benzopyran-4,7(3H,8H)-dione
Itcmdb Generated
ITX-INGREDIENT-3877A112D5CA

Attributes

Merged source attributes and domain-specific metadata.

Smiles
[C@@]1(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])(C([H])([H])[H])C(O[C@]([H])(C([H])([H])[H])C([H])([H])C2=O)=C2C(O[H])=C(C([H])([H])\C([H]) =C(/C([H])([H])[H])\C([H])([H])[H])C1=O
Tcm Name
白背叶
Tcm Name2
BAI BEI YE
Mol2 Path
/TCM_database/2003_3d_all/4045.mol2
Reference
755
Tcm Name En
Whitebackleaf Mallotus
Molecular Weight
412.260
Molecular Formula
C26H36O4
Molecular Formula
C26H36O4
Molecular Formula
C26H36O4
Fda Maximum Daily Dose (Fdamdd)
0.165
Quantitative Estimate Of Drug Likeness（Qed）
0.300