Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21114
- Core Entity Id
- 26655
- Source Entity Count
- 1
- Preferred Name
- Hedychenone
- Name En
- Pubchem Id
- 12067184
- Smiles Canonical
- CC1=CC(=O)C2C(CCCC2(C1C=CC3=COC=C3)C)(C)C
- Molecular Formula
- C20H26O2
- Molecular Weight
- 298.4260
- Inchikey
- MXTCKNHXBBXULO-ZJDHVTHPSA-N
- Inchi
- InChI=1S/C20H26O2/c1-14-12-17(21)18-19(2,3)9-5-10-20(18,4)16(14)7-6-15-8-11-22-13-15/h6-8,11-13,16,18H,5,9-10H2,1-4H3/b7-6+/t16-,18-,20+/m0/s1
- Isomeric Smiles
- CC1=CC(=O)[C@@H]2[C@@]([C@H]1/C=C/C3=COC=C3)(CCCC2(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.2706
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hedychenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hedychenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hedychenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hedychenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
圆瓣姜花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN BAN JIANG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Forrest Gingerlily
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4S)-4ALPHA-[(Z)-2-(3-FURYL)VINYL]-4A,5,6,7,8,8ABETA-HEXAHYDRO-3,4AALPHA,8,8-TETRAMETHYLNAPHTHALEN-1(4H)-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S)-4ALPHA-[(Z)-2-(3-FURYL)VINYL]-4A,5,6,7,8,8ABETA-HEXAHYDRO-3,4AALPHA,8,8-TETRAMETHYLNAPHTHALEN-1(4H)-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
56324-54-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
56324-54-0
Role
alias
Source
HERB_v2
Preferred
No
Name
919103-33-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
919103-33-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761821
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761821
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL450467
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL450467
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-59528
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-59528
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401107930
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401107930
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N4062
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N4062
Role
alias
Source
itcmdb_public
Preferred
No
Name
15,16-epoxy-7,11,13(16),14-labdatetraen-6-one; (11z)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
圆瓣姜花YUAN BAN JIANG HUAForrest Gingerlily(4S)-4ALPHA-[(Z)-2-(3-FURYL)VINYL]-4A,5,6,7,8,8ABETA-HEXAHYDRO-3,4AALPHA,8,8-TETRAMETHYLNAPHTHALEN-1(4H)-ONE(4S,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one56324-54-0919103-33-6AKOS040761821CHEMBL450467DA-59528DTXSID401107930HY-N406215,16-epoxy-7,11,13(16),14-labdatetraen-6-one; (11z)-form
Cross References
Trusted external identifiers retained for this final record.
Cas
56324-54-0
Herb
HBIN028907HBIN001574
Npass
NPC87466
Tcmid
9276
Tcm Id
9302
Pub Chem
12067184
Tcmbank
TCMBANKIN045824TCMBANKIN002076
Etcm Ingredient
Hedychenone
Itcmdb Generated
ITX-INGREDIENT-05E934E97CA8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O2/c1-14-12-17(21)18-19(2,3)9-5-10-20(18,4)16(14)7-6-15-8-11-22-13-15/h6-8,11-13,16,18H,5,9-10H2,1-4H3/b7-6+/t16-,18-,20+/m0/s1
Mol Wt
298.426
Mol Log P
5.270600000000005
In Ch Ikey
MXTCKNHXBBXULO-ZJDHVTHPSA-N
Tcm Name
圆瓣姜花
Tcm Name2
YUAN BAN JIANG HUA
Mol2 Path
/TCM_database/2007_3d_all/09277.mol2
Reference
6, 322, 660, 1521, 4221
Num Hdonors
0
Tcm Name En
Forrest Gingerlily
Drug Likeness
0.744
Num Hacceptors
2
Isomeric Smiles
CC1=CC(=O)[C@@H]2[C@@]([C@H]1/C=C/C3=COC=C3)(CCCC2(C)C)C
Canonical Smiles
CC1=CC(=O)C2C(CCCC2(C1C=CC3=COC=C3)C)(C)C
Herb Alias Names
56324-54-0(4S,4aR,8aS)-4-[(E)-2-(furan-3-yl)ethenyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-oneCHEMBL450467DTXSID401107930(4S)-4ALPHA-[(Z)-2-(3-FURYL)VINYL]-4A,5,6,7,8,8ABETA-HEXAHYDRO-3,4AALPHA,8,8-TETRAMETHYLNAPHTHALEN-1(4H)-ONEHY-N4062AKOS040761821919103-33-6DA-59528
Molecular Weight
298.190
Molecular Weight
298.4 g/mol
Molecular Formula
C20H26O2
Molecular Formula
C20H26O2
Molecular Formula
C20H26O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.800
Quantitative Estimate Of Drug Likeness（Qed）
0.730