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
- 24985
- Core Entity Id
- 30967
- Source Entity Count
- 1
- Preferred Name
- Ludongnin a
- Name En
- Pubchem Id
- 9975782
- Smiles Canonical
- CC12CCCC3(C1C(=O)OC2)COC(=O)C45C3C(CC(C4)C(=C)C5=O)O
- Molecular Formula
- C20H24O6
- Molecular Weight
- 360.4060
- Inchikey
- HXTZXDWMLRAQTL-VWGMWKOWSA-N
- Inchi
- InChI=1S/C20H24O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h11-14,21H,1,3-9H2,2H3/t11-,12-,13+,14-,18+,19-,20+/m1/s1
- Isomeric Smiles
- C[C@@]12CCC[C@@]3([C@@H]1C(=O)OC2)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4052
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ludongnin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ludongnin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ludongnin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ludongnin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,3'aR,5R,6S,7R,7'aR,9S)-7-hydroxy-3'a-methyl-10-methylidenespiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran)-1',2,11-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,3'aR,5R,6S,7R,7'aR,9S)-7-hydroxy-3'a-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
93377-47-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
93377-47-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463923
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463923
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16257970
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16257970
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,3'aR,5R,6S,7R,7'aR,9S)-7-hydroxy-3'a-methyl-10-methylidenespiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran)-1',2,11-trione(1S,3'aR,5R,6S,7R,7'aR,9S)-7-hydroxy-3'a-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trione93377-47-0CHEMBL463923SCHEMBL16257970
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033696
Npass
NPC267921
Tcmid
13060
Pub Chem
9975782
Tcmbank
TCMBANKIN049557
Etcm Ingredient
Ludongnin A
Itcmdb Generated
ITX-INGREDIENT-DB899268E031
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h11-14,21H,1,3-9H2,2H3/t11-,12-,13+,14-,18+,19-,20+/m1/s1
Mol Wt
360.4060000000002
Smiles
CC12CCCC3(C1C(=O)OC2)COC(=O)C45C3C(CC(C4)C(=C)C5=O)O
Mol Log P
1.4052
In Ch Ikey
HXTZXDWMLRAQTL-VWGMWKOWSA-N
Mol2 Path
/TCM_database/2007_3d_all/13066.mol2
Reference
4067
Num Hdonors
1
Drug Likeness
0.399
Num Hacceptors
6
Isomeric Smiles
C[C@@]12CCC[C@@]3([C@@H]1C(=O)OC2)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O
Canonical Smiles
CC12CCCC3(C1C(=O)OC2)COC(=O)C45C3C(CC(C4)C(=C)C5=O)O
Herb Alias Names
(1S,3'aR,5R,6S,7R,7'aR,9S)-7-hydroxy-3'a-methyl-10-methylidenespiro(3-oxatricyclo(7.2.1.01,6)dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran)-1',2,11-trione(1S,3'aR,5R,6S,7R,7'aR,9S)-7-hydroxy-3'a-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,7'-4,5,6,7a-tetrahydro-3H-2-benzofuran]-1',2,11-trioneCHEMBL463923SCHEMBL1625797093377-47-0
Molecular Weight
360.160
Molecular Weight
360.4 g/mol
Molecular Formula
C20H24O6
Molecular Formula
C20H24O6
Molecular Formula
C20H24O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.686
Quantitative Estimate Of Drug Likeness（Qed）
0.399