Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8438
- Core Entity Id
- 12548
- Source Entity Count
- 1
- Preferred Name
- 7-hydroxyhedychenone
- Name En
- Pubchem Id
- 12189408
- Smiles Canonical
- CC1=C(C(=O)C2C(CCCC2(C1C=CC3=COC=C3)C)(C)C)O
- Molecular Formula
- C20H26O3
- Molecular Weight
- 314.4250
- Inchikey
- JPMIIVCZMUYZRA-MMZWZMGNSA-N
- Inchi
- InChI=1S/C20H26O3/c1-13-15(7-6-14-8-11-23-12-14)20(4)10-5-9-19(2,3)18(20)17(22)16(13)21/h6-8,11-12,15,18,21H,5,9-10H2,1-4H3/b7-6+/t15-,18-,20+/m0/s1
- Isomeric Smiles
- CC1=C(C(=O)[C@@H]2[C@@]([C@H]1/C=C/C3=COC=C3)(CCCC2(C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 5.1563
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Hydroxyhedychenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-Hydroxyhedychenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-hydroxyhedychenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-hydroxyhedychenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
土羌活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU QIANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coronarious Gingerlily
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4R,4aR,8aS)-4-((E)-2-(furan-3-yl)ethenyl)-2-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-2-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy hedychenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy hedychenone
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL466121
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL466121
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
土羌活TU QIANG HUOCoronarious Gingerlily(4R,4aR,8aS)-4-((E)-2-(furan-3-yl)ethenyl)-2-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one(4R,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-2-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one7-hydroxy hedychenoneCHEMBL466121
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013283
Npass
NPC246392
Tcmid
10156
Pub Chem
12189408
Tcmbank
TCMBANKIN040408
Etcm Ingredient
7-Hydroxyhedychenone
Itcmdb Generated
ITX-INGREDIENT-3FCF4F779636
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O3/c1-13-15(7-6-14-8-11-23-12-14)20(4)10-5-9-19(2,3)18(20)17(22)16(13)21/h6-8,11-12,15,18,21H,5,9-10H2,1-4H3/b7-6+/t15-,18-,20+/m0/s1
Mol Wt
314.425
Mol Log P
5.156300000000004
In Ch Ikey
JPMIIVCZMUYZRA-MMZWZMGNSA-N
Tcm Name
土羌活
Tcm Name2
TU QIANG HUO
Mol2 Path
/TCM_database/2007_3d_all/10157.mol2
Reference
4221
Num Hdonors
1
Tcm Name En
Coronarious Gingerlily
Drug Likeness
0.82
Num Hacceptors
3
Isomeric Smiles
CC1=C(C(=O)[C@@H]2[C@@]([C@H]1/C=C/C3=COC=C3)(CCCC2(C)C)C)O
Canonical Smiles
CC1=C(C(=O)C2C(CCCC2(C1C=CC3=COC=C3)C)(C)C)O
Herb Alias Names
7-hydroxy hedychenone(4R,4aR,8aS)-4-((E)-2-(furan-3-yl)ethenyl)-2-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one(4R,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-2-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-oneCHEMBL466121
Molecular Weight
314.190
Molecular Weight
314.4 g/mol
Molecular Formula
C20H26O3
Molecular Formula
C20H26O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.682
Quantitative Estimate Of Drug Likeness（Qed）
0.771