Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 10Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18813
- Core Entity Id
- 24090
- Source Entity Count
- 1
- Preferred Name
- (+)-eudesma-4(15),7(11)-dien-8-one
- Name En
- Pubchem Id
- 101351161
- Smiles Canonical
- CC(=C1CC2C(=C)CCCC2(CC1=O)C)C
- Molecular Formula
- C15H22O
- Molecular Weight
- 218.3400
- Inchikey
- NKGSEACIYQINQJ-HIFRSBDPSA-N
- Inchi
- InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h13H,3,5-9H2,1-2,4H3/t13-,15+/m1/s1
- Isomeric Smiles
- CC(=C1C[C@@H]2C(=C)CCC[C@]2(CC1=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.0483
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-Eudesma-4(15),7(11)-Dien-8-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Eudesma-4(15),7(11)-dien-8-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Eudesma-4(15),7(11)-dien-8-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-eudesma-4(15),7(11)-dien-8-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-eudesma-4(15),7(11)-dien-8-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
白术
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Largehead Atractylodes
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4As,8Ar)-3-Isopropylidene-8A-Methyl-5-Methylene-2-Decalinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Selina-4(14),7(11)-Dien-8-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(4aS,8aR)-3-isopropylidene-8a-methyl-5-methylene-2-decalinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4as,8ar)-3-isopropylidene-8a-methyl-5-methylene-2-decalinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4(15),7(11)-eudesmadien-8-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Selina-4(14),7(11)-dien-8-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
selina-4(14),7(11)-dien-8-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4aS,8aR)-3-isopropylidene-8a-methyl-5-methylene-decalin-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4aS,8aR)-8a-methyl-5-methylidene-3-propan-2-ylidene-1,4,4a,6,7,8-hexahydronaphthalen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
1ST176359
Role
alias
Source
itcmdb_public
Preferred
No
Name
54707-47-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761387
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0149142
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-67530
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8200
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8830
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8018870
Role
alias
Source
HERB_v2
Preferred
No
Name
Selina-4(15),7(11)-dien-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
[selina-4(14),7(11)-dien-8-one]
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白术BAI ZHULargehead Atractylodes(4As,8Ar)-3-Isopropylidene-8A-Methyl-5-Methylene-2-DecalinoneSelina-4(14),7(11)-Dien-8-One4(15),7(11)-eudesmadien-8-one(4aS,8aR)-3-isopropylidene-8a-methyl-5-methylene-decalin-2-one(4aS,8aR)-8a-methyl-5-methylidene-3-propan-2-ylidene-1,4,4a,6,7,8-hexahydronaphthalen-2-one1ST17635954707-47-0AKOS040761387CS-0149142DA-67530FS-8200HY-N8830SCHEMBL8018870Selina-4(15),7(11)-dien-8-one[selina-4(14),7(11)-dien-8-one]
Cross References
Trusted external identifiers retained for this final record.
Cas
54707-47-0
Herb
HBIN026051HBIN009825HBIN010249HBIN043654
Npass
NPC53966
Tcmid
257437494
Tcmsp
MOL000060MOL009006
Sym Map
SMIT15350SMIT18959SMIT02740SMIT10201
Tcm Id
7978
Pub Chem
10135116113986099139861009859260
Tcmbank
TCMBANKIN038889TCMBANKIN002173TCMBANKIN002415TCMBANKIN030575
Etcm Ingredient
(+)-Eudesma-4(15),7(11)-dien-8-one
Itcmdb Generated
ITX-INGREDIENT-9FA7B6C69AC4ITX-INGREDIENT-C993DA6205F6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H22O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h13H,3,5-9H2,1-2,4H3/t13-,15+/m1/s1
Mol Wt
218.3399999999999
Smiles
CC(=C1CC2C(=C)CCCC2(CC1=O)C)C
Mol Log P
4.048300000000003
Version
v1,v2
In Ch Ikey
NKGSEACIYQINQJ-HIFRSBDPSA-N
Suppress
0
Tcm Name
白术
Tcm Name2
BAI ZHU
Mol2 Path
/TCM_database/2007_3d_all/07495.mol2
Reference
660, 661
Num Hdonors
0
Tcm Name En
Largehead Atractylodes
Drug Likeness
0.443
Num Hacceptors
1
Isomeric Smiles
CC(=C1C[C@@H]2C(=C)CCC[C@]2(CC1=O)C)C
Molecule Weight
218.37
Canonical Smiles
CC(=C1CC2C(=C)CCCC2(CC1=O)C)C
Molecular Weight
218.170
Molecular Weight
218.33218.37
Molecule Formula
C15H22O
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.594
Quantitative Estimate Of Drug Likeness（Qed）
0.443