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
- 24828
- Core Entity Id
- 30792
- Source Entity Count
- 1
- Preferred Name
- Longikaurin d
- Name En
- Pubchem Id
- 44445755
- Smiles Canonical
- CC(=O)OCC1(CCCC23C1C(C(C45C2C(CC(C4)C(=C)C5=O)O)(OC3)O)O)C
- Molecular Formula
- C22H30O7
- Molecular Weight
- 406.4750
- Inchikey
- XQPBZGQNCZAVQT-DOBWZTAESA-N
- Inchi
- InChI=1S/C22H30O7/c1-11-13-7-14(24)15-20-6-4-5-19(3,9-28-12(2)23)16(20)18(26)22(27,29-10-20)21(15,8-13)17(11)25/h13-16,18,24,26-27H,1,4-10H2,2-3H3/t13-,14-,15+,16-,18+,19+,20-,21+,22+/m1/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)O)(OC3)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.9480
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Longikaurin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Longikaurin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Longikaurin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Longikaurin d
Role
preferred
Source
HERB_v2
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
((1R,2S,3R,5S,8S,9R,10S,11R,12R)-3,9,10-trihydroxy-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
Name
((1R,2S,3R,5S,8S,9R,10S,11R,12R)-3,9,10-trihydroxy-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
77967-61-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
77967-61-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL252105
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL252105
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
长管香茶菜CHANG GUAN XIANG CHA CAILongtube Rabdosia((1R,2S,3R,5S,8S,9R,10S,11R,12R)-3,9,10-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-12-yl)methyl acetate77967-61-4CHEMBL252105
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033507
Npass
NPC326432
Tcmid
12954
Pub Chem
4444575570697969
Tcmbank
TCMBANKIN042779
Etcm Ingredient
Longikaurin D
Itcmdb Generated
ITX-INGREDIENT-EB110844AE9E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O7/c1-11-13-7-14(24)15-20-6-4-5-19(3,9-28-12(2)23)16(20)18(26)22(27,29-10-20)21(15,8-13)17(11)25/h13-16,18,24,26-27H,1,4-10H2,2-3H3/t13-,14-,15+,16-,18+,19+,20-,21+,22+/m1/s1
Mol Wt
406.4750000000003
Mol Log P
0.9479999999999997
In Ch Ikey
XQPBZGQNCZAVQT-DOBWZTAESA-N
Tcm Name
长管香茶菜
Tcm Name2
CHANG GUAN XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/12960.mol2
Reference
4067
Num Hdonors
3
Tcm Name En
Longtube Rabdosia
Drug Likeness
0.462
Num Hacceptors
7
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)O)(OC3)O)O)C
Canonical Smiles
CC(=O)OCC1(CCCC23C1C(C(C45C2C(CC(C4)C(=C)C5=O)O)(OC3)O)O)C
Herb Alias Names
((1R,2S,3R,5S,8S,9R,10S,11R,12R)-3,9,10-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-12-yl)methyl acetate[(1R,2S,3R,5S,8S,9R,10S,11R,12R)-3,9,10-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetateCHEMBL25210577967-61-4
Molecular Weight
406.200
Molecular Weight
406.5 g/mol
Molecular Formula
C22H30O7
Molecular Formula
C22H30O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.709
Quantitative Estimate Of Drug Likeness（Qed）
0.462