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
- 24057
- Core Entity Id
- 29925
- Source Entity Count
- 1
- Preferred Name
- Labda-8(17),11,13-trien-15(16)-olide
- Name En
- Pubchem Id
- 16733738
- Smiles Canonical
- CC1(CCCC2(C1CCC(=C)C2C=CC3=CCOC3=O)C)C
- Molecular Formula
- C20H28O2
- Molecular Weight
- 300.4420
- Inchikey
- HVTQZHAAIRBKHO-YSLAMIOMSA-N
- Inchi
- InChI=1S/C20H28O2/c1-14-6-9-17-19(2,3)11-5-12-20(17,4)16(14)8-7-15-10-13-22-18(15)21/h7-8,10,16-17H,1,5-6,9,11-13H2,2-4H3/b8-7+/t16-,17-,20+/m0/s1
- Isomeric Smiles
- C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2/C=C/C3=CCOC3=O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.8246
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Labda-8(17),11,13-trien-15(16)-olide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Labda-8(17),11,13-trien-15(16)-olide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Labda-8(17),11,13-trien-15(16)-olide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Labda-8(17),11,13-trien-15(16)-olide
Role
preferred
Source
HERB_v2
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
160598-92-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
160598-92-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2(5H)-Furanone, 3-[(1E)-2-[(1S,4aS,8aS)-decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]ethenyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(5H)-Furanone, 3-[(1E)-2-[(1S,4aS,8aS)-decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]ethenyl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762490
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762490
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1099266
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1099266
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0016378
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0016378
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-78885
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-78885
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10441
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10441
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1090
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1090
Role
alias
Source
HERB_v2
Preferred
No
Name
Villosin
Role
alias
Source
HERB_v2
Preferred
No
Name
Villosin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
圆瓣姜花YUAN BAN JIANG HUAForrest Gingerlily160598-92-52(5H)-Furanone, 3-[(1E)-2-[(1S,4aS,8aS)-decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]ethenyl]-4-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-oneAKOS040762490CHEMBL1099266CS-0016378DA-78885FS-10441HY-N1090Villosin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032479
Npass
NPC4509
Tcmid
12413
Pub Chem
16733738
Tcmbank
TCMBANKIN037468
Etcm Ingredient
Labda-8(17),11,13-trien-15(16)-olide
Itcmdb Generated
ITX-INGREDIENT-06411BC312B6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O2/c1-14-6-9-17-19(2,3)11-5-12-20(17,4)16(14)8-7-15-10-13-22-18(15)21/h7-8,10,16-17H,1,5-6,9,11-13H2,2-4H3/b8-7+/t16-,17-,20+/m0/s1
Mol Wt
300.4420000000001
Mol Log P
4.824600000000005
In Ch Ikey
HVTQZHAAIRBKHO-YSLAMIOMSA-N
Tcm Name
圆瓣姜花
Tcm Name2
YUAN BAN JIANG HUA
Mol2 Path
/TCM_database/2007_3d_all/12418.mol2
Reference
4886
Num Hdonors
0
Tcm Name En
Forrest Gingerlily
Drug Likeness
0.539
Num Hacceptors
2
Isomeric Smiles
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2/C=C/C3=CCOC3=O)(C)C
Canonical Smiles
CC1(CCCC2(C1CCC(=C)C2C=CC3=CCOC3=O)C)C
Herb Alias Names
Villosin160598-92-54-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one2(5H)-Furanone, 3-[(1E)-2-[(1S,4aS,8aS)-decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]ethenyl]-CHEMBL1099266HY-N1090AKOS040762490DA-78885FS-10441CS-0016378
Molecular Weight
300.210
Molecular Formula
C20H28O2
Molecular Formula
C20H28O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.657
Quantitative Estimate Of Drug Likeness（Qed）
0.700