Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24825
- Core Entity Id
- 30788
- Source Entity Count
- 1
- Preferred Name
- Longikaurin a
- Name En
- Pubchem Id
- 102117144
- Smiles Canonical
- CC1(CCCC23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)C
- Molecular Formula
- C20H28O5
- Molecular Weight
- 348.4390
- Inchikey
- PSVHVXLCVSKJGM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H28O5/c1-10-11-5-6-12-18-8-4-7-17(2,3)13(18)16(23)20(24,25-9-18)19(12,14(10)21)15(11)22/h11-13,15-16,22-24H,1,4-9H2,2-3H3
- Isomeric Smiles
- CC1(CCCC23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)C
- Cas Id
- 75207-67-9
- Ob Score
- 47.7220
- Mol Logp
- 1.4048
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Longikaurin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Longikaurin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Longikaurin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Longikaurin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Longikaurin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6,7,14-Trihydroxy-7,20-epoxykaur-16-en-15-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7,14-Trihydroxy-7,20-epoxykaur-16-en-15-one
Role
alias
Source
HERB_v2
Preferred
No
Name
75207-67-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
75207-67-9
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30996669
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30996669
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC334379
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC334379
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC642098
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC642098
Role
alias
Source
itcmdb_public
Preferred
No
Name
longikaurin a
Role
alias
Source
TCMBank
Preferred
No
Name
长管香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG GUAN XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longtube Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6,7,14-Trihydroxy-7,20-epoxykaur-16-en-15-one75207-67-9DTXSID30996669NSC334379NSC642098长管香茶菜CHANG GUAN XIANG CHA CAILongtube Rabdosia
Cross References
Trusted external identifiers retained for this final record.
Cas
75207-67-9
Herb
HBIN033504
Tcmid
12951
Tcmsp
MOL004624
Sym Map
SMIT06512SMIT16333
Tcm Id
229562901
Pub Chem
102117144156826369901433636545919770698023
Tcmbank
TCMBANKIN029677TCMBANKIN056384
Etcm Ingredient
Longikaurin A
Itcmdb Generated
ITX-INGREDIENT-E33E828FA84EITX-INGREDIENT-28E6CED84AA8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O5/c1-10-11-5-6-12-18-8-4-7-17(2,3)13(18)16(23)20(24,25-9-18)19(12,14(10)21)15(11)22/h11-13,15-16,22-24H,1,4-9H2,2-3H3
Mol Wt
348.4390000000001
Cas Id
75207-67-9
Smiles
CC1(CCCC23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)C
Mol Log P
1.4048
Version
v1,v2
In Ch Ikey
PSVHVXLCVSKJGM-UHFFFAOYSA-N
Ob Score
47.72247.7221498447.72215
Suppress
1
Tcm Name
长管香茶菜
Tcm Name2
CHANG GUAN XIANG CHA CAI
Mol2 Path
/TCM_database/2003_3d_all/4966.mol2
Reference
5, 658
Num Hdonors
3
Tcm Name En
Longtube Rabdosia
Drug Likeness
0.576
Num Hacceptors
5
Isomeric Smiles
CC1(CCCC23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)C
Molecule Weight
348.48
Canonical Smiles
CC1(CCCC23C1C(C(C45C2CCC(C4O)C(=C)C5=O)(OC3)O)O)C
Herb Alias Names
6,7,14-Trihydroxy-7,20-epoxykaur-16-en-15-one75207-67-9NSC642098DTXSID30996669NSC334379NSC-334379
Molecular Weight
348.190
Molecular Weight
348.43
Molecular Formula
C20H28O5
Molecular Formula
C20H28O5
Molecular Formula
C20H28O5
Num Rotatable Bonds
0
Link Ingredient Id
6512.0
Fda Maximum Daily Dose (Fdamdd)
0.425
Quantitative Estimate Of Drug Likeness（Qed）
0.576