IngredientID 39661
1-methylene-2,4a-dimethyl-6,8-dihydroxy-5-methoxy-7-(1,1-dimethylhydroxymethyl)-1,2,3,4,9,10,10a-heptahydro-9-phenanthrone
C21H28O5
Relationship Network
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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39661
- Core Entity Id
- 75514
- Source Entity Count
- 1
- Preferred Name
- 1-methylene-2,4a-dimethyl-6,8-dihydroxy-5-methoxy-7-(1,1-dimethylhydroxymethyl)-1,2,3,4,9,10,10a-heptahydro-9-phenanthrone
- Name En
- Pubchem Id
- 5319618
- Smiles Canonical
- CC1CCC2(C(C1=C)CC(=O)C3=C2C(=C(C(=C3O)C(C)(C)O)O)OC)C
- Molecular Formula
- C21H28O5
- Molecular Weight
- 360.4500
- Inchikey
- NHLQPIOUCQBSFL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H28O5/c1-10-7-8-21(5)12(11(10)2)9-13(22)14-15(21)19(26-6)18(24)16(17(14)23)20(3,4)25/h10,12,23-25H,2,7-9H2,1,3-6H3
- Isomeric Smiles
- CC1CCC2(C(C1=C)CC(=O)C3=C2C(=C(C(=C3O)C(C)(C)O)O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 3.7802
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Methylene-2,4a-dimethyl-6,8-dihydroxy-5-methoxy-7-(1,1-dimethyl hydroxy methyl)-1,2,3,4,9,10,10a-heptahydro-9-phenanthrone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-methylene-2,4a-dimethyl-6,8-dihydroxy-5-methoxy-7-(1,1-dimethylhydroxymethyl)-1,2,3,4,9,10,10a-heptahydro-9-phenanthrone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-methylene-2,4a-dimethyl-6,8-dihydroxy-5-methoxy-7-(1,1-dimethylhydroxymethyl)-1,2,3,4,9,10,10a-heptahydro-9-phenanthrone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
藿香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUO XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wrinkled Gianthyssop
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Methylene-2,4a-dimethyl-6,8-dihydroxy-5-methoxy-7-(1,1-dimethyl hydroxy methyl)-1,2,3,4,9,10,10a-heptahydro-9-phenanthrone藿香HUO XIANGWrinkled Gianthyssop
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002800HBIN002801
Tcmid
1435231605
Sym Map
SMIT19361
Pub Chem
5319618
Tcmbank
TCMBANKIN028042TCMBANKIN060474
Itcmdb Generated
ITX-INGREDIENT-2B6FCE86A5C5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H28O5/c1-10-7-8-21(5)12(11(10)2)9-13(22)14-15(21)19(26-6)18(24)16(17(14)23)20(3,4)25/h10,12,23-25H,2,7-9H2,1,3-6H3
Mol Wt
360.4500000000001
Smiles
CC1CCC2(C(C1=C)CC(=O)C3=C2C(=C(C(=C3O)C(C)(C)O)O)OC)C
Mol Log P
3.780200000000004
In Ch Ikey
NHLQPIOUCQBSFL-UHFFFAOYSA-N
Tcm Name
藿香
Tcm Name2
HUO XIANG
Mol2 Path
/TCM_database/2007_3d_all/14359.mol2
Reference
1365
Num Hdonors
3
Tcm Name En
Wrinkled Gianthyssop
Drug Likeness
0.699
Num Hacceptors
5
Isomeric Smiles
CC1CCC2(C(C1=C)CC(=O)C3=C2C(=C(C(=C3O)C(C)(C)O)O)OC)C
Canonical Smiles
CC1CCC2(C(C1=C)CC(=O)C3=C2C(=C(C(=C3O)C(C)(C)O)O)OC)C
Molecular Formula
C21H28O5
Molecular Formula
C21H28O5
Num Rotatable Bonds
2