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
- 24827
- Core Entity Id
- 30791
- Source Entity Count
- 1
- Preferred Name
- Longikaurin c
- Name En
- Pubchem Id
- 139031632
- Smiles Canonical
- CC(=O)OCC1(CCCC23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)O)C
- Molecular Formula
- C22H30O6
- Molecular Weight
- 390.4760
- Inchikey
- HSMCZGYOVWATPU-AQXMTESMSA-N
- Inchi
- InChI=1S/C22H30O6/c1-12-14-5-6-15-20-8-4-7-19(3,10-27-13(2)23)16(20)18(25)22(26,28-11-20)21(15,9-14)17(12)24/h14-16,18,25-26H,1,4-11H2,2-3H3/t14-,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]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.9772
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Longikaurin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Longikaurin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Longikaurin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
longikaurin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1R,2S,5R,8S,9R,10S,11R,12R)-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
Name
((1R,2S,5R,8S,9R,10S,11R,12R)-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
77284-05-0
Role
alias
Source
HERB_v2
Preferred
No
Name
77284-05-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL519320
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL519320
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1R,2S,5R,8S,9R,10S,11R,12R)-9,10-dihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-12-yl)methyl acetate77284-05-0CHEMBL519320
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033506
Tcmid
12953
Pub Chem
13903163244586034
Tcmbank
TCMBANKIN040570
Etcm Ingredient
Longikaurin C
Itcmdb Generated
ITX-INGREDIENT-0BF57727FD1D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H30O6/c1-12-14-5-6-15-20-8-4-7-19(3,10-27-13(2)23)16(20)18(25)22(26,28-11-20)21(15,9-14)17(12)24/h14-16,18,25-26H,1,4-11H2,2-3H3/t14-,15+,16-,18+,19+,20-,21+,22+/m1/s1
Mol Wt
390.4760000000002
Smiles
CC(=O)OCC1(CCCC23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)O)C
Mol Log P
1.9772
In Ch Ikey
HSMCZGYOVWATPU-AQXMTESMSA-N
Mol2 Path
/TCM_database/2007_3d_all/12959.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.553
Num Hacceptors
6
Isomeric Smiles
CC(=O)OC[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)C
Canonical Smiles
CC(=O)OCC1(CCCC23C1C(C(C45C2CCC(C4)C(=C)C5=O)(OC3)O)O)C
Herb Alias Names
((1R,2S,5R,8S,9R,10S,11R,12R)-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[(1R,2S,5R,8S,9R,10S,11R,12R)-9,10-dihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetateCHEMBL51932077284-05-0
Molecular Weight
390.200
Molecular Weight
390.5 g/mol
Molecular Formula
C22H30O6
Molecular Formula
C22H30O6
Molecular Formula
C22H30O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.895
Quantitative Estimate Of Drug Likeness（Qed）
0.553