Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24832
- Core Entity Id
- 30796
- Source Entity Count
- 1
- Preferred Name
- Longilactone
- Name En
- Pubchem Id
- 45783039
- Smiles Canonical
- CC1C(C(C2C3(C1C(=O)OC3C(C4C2(C(C(=O)C=C4C)O)C)O)C)O)O
- Molecular Formula
- C19H26O7
- Molecular Weight
- 366.4100
- Inchikey
- KBBRVTNGCNCUCX-IRLOYWMGSA-N
- Inchi
- InChI=1S/C19H26O7/c1-6-5-8(20)15(24)18(3)9(6)12(22)16-19(4)10(17(25)26-16)7(2)11(21)13(23)14(18)19/h5,7,9-16,21-24H,1-4H3/t7-,9?,10?,11-,12-,13-,14?,15-,16-,18+,19+/m1/s1
- Isomeric Smiles
- C[C@H]1[C@H]([C@H](C2[C@@]3(C1C(=O)O[C@@H]3[C@@H](C4[C@@]2([C@@H](C(=O)C=C4C)O)C)O)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5911
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Longilactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Longilactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Longilactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Longilactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
长叶宽木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG YE KUAN MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
129587-09-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
129587-09-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040736029
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040736029
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
长叶宽木CHANG YE KUAN MU129587-09-3AKOS040736029
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033511
Npass
NPC3316
Tcmid
12958
Pub Chem
4578303946878941
Tcmbank
TCMBANKIN045807
Etcm Ingredient
Longilactone
Itcmdb Generated
ITX-INGREDIENT-13C09B18302F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H26O7/c1-6-5-8(20)15(24)18(3)9(6)12(22)16-19(4)10(17(25)26-16)7(2)11(21)13(23)14(18)19/h5,7,9-16,21-24H,1-4H3/t7-,9?,10?,11-,12-,13-,14?,15-,16-,18+,19+/m1/s1
Mol Wt
366.4100000000001
Mol Log P
-0.5911
In Ch Ikey
KBBRVTNGCNCUCX-IRLOYWMGSA-N
Tcm Name
长叶宽木
Tcm Name2
CHANG YE KUAN MU
Mol2 Path
/TCM_database/2007_3d_all/12964.mol2
Reference
4556, 5215
Num Hdonors
4
Drug Likeness
0.422
Num Hacceptors
7
Isomeric Smiles
C[C@H]1[C@H]([C@H](C2[C@@]3(C1C(=O)O[C@@H]3[C@@H](C4[C@@]2([C@@H](C(=O)C=C4C)O)C)O)C)O)O
Canonical Smiles
CC1C(C(C2C3(C1C(=O)OC3C(C4C2(C(C(=O)C=C4C)O)C)O)C)O)O
Herb Alias Names
129587-09-3AKOS040736029
Molecular Weight
366.170
Molecular Weight
366.4 g/mol
Molecular Formula
C19H26O7
Molecular Formula
C19H26O7
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.090
Quantitative Estimate Of Drug Likeness（Qed）
0.397