Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24830
- Core Entity Id
- 30794
- Source Entity Count
- 1
- Preferred Name
- Longikaurin f
- Name En
- Pubchem Id
- 70698054
- Smiles Canonical
- CC(=O)OCC1(CCCC23C1C(C(C45C2C(CC(C4)C(=C)C5=O)OC(=O)C)(OC3)O)O)C
- Molecular Formula
- C24H32O8
- Molecular Weight
- 448.5120
- Inchikey
- NWQZANHFNNXIAG-BGOLOJIWSA-N
- Inchi
- InChI=1S/C24H32O8/c1-12-15-8-16(32-14(3)26)17-22-7-5-6-21(4,10-30-13(2)25)18(22)20(28)24(29,31-11-22)23(17,9-15)19(12)27/h15-18,20,28-29H,1,5-11H2,2-4H3/t15-,16+,17-,18+,20-,21-,22+,23-,24+/m0/s1
- Isomeric Smiles
- CC(=O)OC[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@@H](C4)C(=C)C5=O)OC(=O)C)(OC3)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.5188
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Longikaurin F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Longikaurin F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Longikaurin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Longikaurin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
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
Name
((1S,2S,3R,5R,8S,9S,10S,11R,12R)-3-acetyloxy-9,10-dihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-12-yl)methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
77967-62-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
77967-62-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67684
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67684
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27136157
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27136157
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,3R,5R,8S,9S,10S,11R,12R)-3-acetyloxy-9,10-dihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
长管香茶菜CHANG GUAN XIANG CHA CAILongtube Rabdosia((1S,2S,3R,5R,8S,9S,10S,11R,12R)-3-acetyloxy-9,10-dihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-12-yl)methyl acetate77967-62-5CHEBI:67684Q27136157[(1S,2S,3R,5R,8S,9S,10S,11R,12R)-3-acetyloxy-9,10-dihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033509
Npass
NPC328613
Tcmid
12956
Pub Chem
70698054
Tcmbank
TCMBANKIN045094
Etcm Ingredient
Longikaurin F
Itcmdb Generated
ITX-INGREDIENT-A88303B84025
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H32O8/c1-12-15-8-16(32-14(3)26)17-22-7-5-6-21(4,10-30-13(2)25)18(22)20(28)24(29,31-11-22)23(17,9-15)19(12)27/h15-18,20,28-29H,1,5-11H2,2-4H3/t15-,16+,17-,18+,20-,21-,22+,23-,24+/m0/s1
Mol Wt
448.5120000000003
Mol Log P
1.5188
In Ch Ikey
NWQZANHFNNXIAG-BGOLOJIWSA-N
Tcm Name
长管香茶菜
Tcm Name2
CHANG GUAN XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/12962.mol2
Reference
4067
Num Hdonors
2
Tcm Name En
Longtube Rabdosia
Drug Likeness
0.493
Num Hacceptors
8
Isomeric Smiles
CC(=O)OC[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@@H](C4)C(=C)C5=O)OC(=O)C)(OC3)O)O)C
Canonical Smiles
CC(=O)OCC1(CCCC23C1C(C(C45C2C(CC(C4)C(=C)C5=O)OC(=O)C)(OC3)O)O)C
Herb Alias Names
((1S,2S,3R,5R,8S,9S,10S,11R,12R)-3-acetyloxy-9,10-dihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-12-yl)methyl acetate[(1S,2S,3R,5R,8S,9S,10S,11R,12R)-3-acetyloxy-9,10-dihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetateCHEBI:67684Q2713615777967-62-5
Molecular Weight
448.210
Molecular Weight
448.5 g/mol
Molecular Formula
C24H32O8
Molecular Formula
C24H32O8
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.300
Quantitative Estimate Of Drug Likeness（Qed）
0.493