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
- 24683
- Core Entity Id
- 30629
- Source Entity Count
- 1
- Preferred Name
- Lindenanolide g
- Name En
- Pubchem Id
- 101191468
- Smiles Canonical
- CC(=C1C(C2C(C3CC3C2(OC1=O)C)(C)CO)O)C(=O)OC
- Molecular Formula
- C16H22O6
- Molecular Weight
- 310.3460
- Inchikey
- XZJWQSHQHLHWSV-KDAXADQDSA-N
- Inchi
- InChI=1S/C16H22O6/c1-7(13(19)21-4)10-11(18)12-15(2,6-17)8-5-9(8)16(12,3)22-14(10)20/h8-9,11-12,17-18H,5-6H2,1-4H3/b10-7-/t8-,9+,11+,12-,15+,16+/m1/s1
- Isomeric Smiles
- C/C(=C/1\[C@@H]([C@@H]2[C@@]([C@@H]3C[C@@H]3[C@@]2(OC1=O)C)(C)CO)O)/C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 0.4168
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lindenanolide G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lindenanolide g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lindenanolide g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lindenanolide g
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Propanoic acid, 2-[(4R,4aS,5S,5aR,6aS,6bS)-hexahydro-4-hydroxy-5-(hydroxymethyl)-5,6b-dimethyl-2-oxo-2H-cyclopropa[4,5]cyclopenta[1,2-b]pyran-3(4H)-ylidene]-, methyl ester, (2Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propanoic acid, 2-[(4R,4aS,5S,5aR,6aS,6bS)-hexahydro-4-hydroxy-5-(hydroxymethyl)-5,6b-dimethyl-2-oxo-2H-cyclopropa[4,5]cyclopenta[1,2-b]pyran-3(4H)-ylidene]-, methyl ester, (2Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2Z)-2-[(4R,4aS,5S,5aR,6aS,6bS)-4-hydroxy-5-(hydroxymethyl)-5,6b-dimethyl-2-oxo-4a,5a,6,6a-tetrahydro-4H-cyclopropa[[?]:[?]]cyclopenta[[?]]pyran-3-ylidene]propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2Z)-2-[(4R,4aS,5S,5aR,6aS,6bS)-4-hydroxy-5-(hydroxymethyl)-5,6b-dimethyl-2-oxo-4a,5a,6,6a-tetrahydro-4H-cyclopropa[[?]:[?]]cyclopenta[[?]]pyran-3-ylidene]propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Propanoic acid, 2-[(4R,4aS,5S,5aR,6aS,6bS)-hexahydro-4-hydroxy-5-(hydroxymethyl)-5,6b-dimethyl-2-oxo-2H-cyclopropa[4,5]cyclopenta[1,2-b]pyran-3(4H)-ylidene]-, methyl ester, (2Z)-methyl (2Z)-2-[(4R,4aS,5S,5aR,6aS,6bS)-4-hydroxy-5-(hydroxymethyl)-5,6b-dimethyl-2-oxo-4a,5a,6,6a-tetrahydro-4H-cyclopropa[[?]:[?]]cyclopenta[[?]]pyran-3-ylidene]propanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033298
Tcmid
12858
Pub Chem
1011914683005471
Tcmbank
TCMBANKIN043971
Etcm Ingredient
Lindenanolide G
Itcmdb Generated
ITX-INGREDIENT-A51DB443972E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H22O6/c1-7(13(19)21-4)10-11(18)12-15(2,6-17)8-5-9(8)16(12,3)22-14(10)20/h8-9,11-12,17-18H,5-6H2,1-4H3/b10-7-/t8-,9+,11+,12-,15+,16+/m1/s1
Mol Wt
310.3460000000001
Smiles
CC(=C1C(C2C(C3CC3C2(OC1=O)C)(C)CO)O)C(=O)OC
Mol Log P
0.4167999999999999
In Ch Ikey
XZJWQSHQHLHWSV-KDAXADQDSA-N
Mol2 Path
/TCM_database/2007_3d_all/12864.mol2
Reference
4224
Num Hdonors
2
Drug Likeness
0.567
Num Hacceptors
6
Isomeric Smiles
C/C(=C/1\[C@@H]([C@@H]2[C@@]([C@@H]3C[C@@H]3[C@@]2(OC1=O)C)(C)CO)O)/C(=O)OC
Canonical Smiles
CC(=C1C(C2C(C3CC3C2(OC1=O)C)(C)CO)O)C(=O)OC
Herb Alias Names
methyl (2Z)-2-[(4R,4aS,5S,5aR,6aS,6bS)-4-hydroxy-5-(hydroxymethyl)-5,6b-dimethyl-2-oxo-4a,5a,6,6a-tetrahydro-4H-cyclopropa[[?]:[?]]cyclopenta[[?]]pyran-3-ylidene]propanoatePropanoic acid, 2-[(4R,4aS,5S,5aR,6aS,6bS)-hexahydro-4-hydroxy-5-(hydroxymethyl)-5,6b-dimethyl-2-oxo-2H-cyclopropa[4,5]cyclopenta[1,2-b]pyran-3(4H)-ylidene]-, methyl ester, (2Z)-
Molecular Weight
310.140
Molecular Weight
310.34 g/mol
Molecular Formula
C16H22O6
Molecular Formula
C16H22O6
Molecular Formula
C16H22O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.114
Quantitative Estimate Of Drug Likeness（Qed）
0.605