ITCMDBv1
IngredientID 9892

Ailantinol a

C21H26O8

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Herb: 1Ingredient: 1Target: 6Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9892
Core Entity Id
14163
Source Entity Count
1
Preferred Name
Ailantinol a
Name En
Pubchem Id
21146285
Smiles Canonical
CC1=CC(=O)C(C2(C1CC3C4(C2C(=O)OC4)C(CC(=O)O3)C(C)C(=O)OC)C)O
Molecular Formula
C21H26O8
Molecular Weight
406.4310
Inchikey
HUYSJYHAQVRRHA-PJWSUSOKSA-N
Inchi
InChI=1S/C21H26O8/c1-9-5-13(22)17(24)20(3)11(9)6-14-21(8-28-19(26)16(20)21)12(7-15(23)29-14)10(2)18(25)27-4/h5,10-12,14,16-17,24H,6-8H2,1-4H3/t10?,11-,12?,14+,16?,17+,20-,21+/m0/s1
Isomeric Smiles
CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]4(C2C(=O)OC4)C(CC(=O)O3)C(C)C(=O)OC)C)O
Cas Id
176181-83-2
Ob Score
16.9157
Mol Logp
0.8027
Num H Donors
1
Num H Acceptors
8
Num Rotatable Bonds
2
Drug Likeness
0.5290
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Ailantinol A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ailantinol A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ailantinol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ailantinol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ailantinol A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ailantinol A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
176181-83-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
176181-83-2
Role
alias
Source
HERB_v2
Preferred
No
Name
3H,4H-Furo(3',4':3,4)naphtho(2,3-b)pyran-4-acetic acid, 1,5,6,7a,8,8a,11,12,12a,12b-decahydro-12-hydroxy-alpha,9,12a-trimethyl-1,6,11-trioxo-, methyl ester, (alphaR,3aS,4S,7aR,8aS,12S,12aS,12bR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3H,4H-Furo[3',4':3,4]naphtho[2,3-b]pyran-4-acetic acid, 1,5,6,7a,8,8a,11,12,12a,12b-decahydro-12-hydroxy-.alpha.,9,12a-trimethyl-1,6,11-trioxo-, methyl ester, (.alpha.R,3aS,4S,7aR,8aS,12S,12aS,12bR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10938769
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10938769
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 2-(12-hydroxy-9,12a-dimethyl-1,6,11-trioxo-1,5,6,7a,8,8a,11,12,12a,12b-decahydro-3H,4H-furo[3',4':3,4]naphtho[2,3-b]pyran-4-yl)propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 2-(12-hydroxy-9,12a-dimethyl-1,6,11-trioxo-1,5,6,7a,8,8a,11,12,12a,12b-decahydro-3H,4H-furo[3',4':3,4]naphtho[2,3-b]pyran-4-yl)propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 2-[(1S,6S,7S,11S,13R)-7-hydroxy-6,10-dimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 2-[(1S,6S,7S,11S,13R)-7-hydroxy-6,10-dimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 2-(hydroxy-dimethyl-trioxo-[?]yl)propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 2-(hydroxy-dimethyl-trioxo-[?]yl)propanoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

176181-83-23H,4H-Furo(3',4':3,4)naphtho(2,3-b)pyran-4-acetic acid, 1,5,6,7a,8,8a,11,12,12a,12b-decahydro-12-hydroxy-alpha,9,12a-trimethyl-1,6,11-trioxo-, methyl ester, (alphaR,3aS,4S,7aR,8aS,12S,12aS,12bR)-3H,4H-Furo[3',4':3,4]naphtho[2,3-b]pyran-4-acetic acid, 1,5,6,7a,8,8a,11,12,12a,12b-decahydro-12-hydroxy-.alpha.,9,12a-trimethyl-1,6,11-trioxo-, methyl ester, (.alpha.R,3aS,4S,7aR,8aS,12S,12aS,12bR)-DTXSID10938769Methyl 2-(12-hydroxy-9,12a-dimethyl-1,6,11-trioxo-1,5,6,7a,8,8a,11,12,12a,12b-decahydro-3H,4H-furo[3',4':3,4]naphtho[2,3-b]pyran-4-yl)propanoateMethyl 2-[(1S,6S,7S,11S,13R)-7-hydroxy-6,10-dimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]propanoatemethyl 2-(hydroxy-dimethyl-trioxo-[?]yl)propanoate

Cross References

Trusted external identifiers retained for this final record.

Cas
176181-83-2
Herb
HBIN014943
Tcmsp
MOL006285
Sym Map
SMIT07930
Pub Chem
21146285460536
Tcmbank
TCMBANKIN014135
Etcm Ingredient
ailantinol A
Itcmdb Generated
ITX-INGREDIENT-7BA5FB0CF2F6

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C21H26O8/c1-9-5-13(22)17(24)20(3)11(9)6-14-21(8-28-19(26)16(20)21)12(7-15(23)29-14)10(2)18(25)27-4/h5,10-12,14,16-17,24H,6-8H2,1-4H3/t10?,11-,12?,14+,16?,17+,20-,21+/m0/s1
Mol Wt
406.4310000000002
Cas Id
176181-83-2
Smiles
CC1=CC(=O)C(C2(C1CC3C4(C2C(=O)OC4)C(CC(=O)O3)C(C)C(=O)OC)C)O
Mol Log P
0.8027
Version
v1,v2
In Ch Ikey
HUYSJYHAQVRRHA-PJWSUSOKSA-N
Ob Score
16.91570116.916
Suppress
0
Num Hdonors
1
Drug Likeness
0.529
Num Hacceptors
8
Isomeric Smiles
CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]4(C2C(=O)OC4)C(CC(=O)O3)C(C)C(=O)OC)C)O
Molecule Weight
406.47
Canonical Smiles
CC1=CC(=O)C(C2(C1CC3C4(C2C(=O)OC4)C(CC(=O)O3)C(C)C(=O)OC)C)O
Herb Alias Names
176181-83-23H,4H-Furo(3',4':3,4)naphtho(2,3-b)pyran-4-acetic acid, 1,5,6,7a,8,8a,11,12,12a,12b-decahydro-12-hydroxy-alpha,9,12a-trimethyl-1,6,11-trioxo-, methyl ester, (alphaR,3aS,4S,7aR,8aS,12S,12aS,12bR)-Methyl 2-[(1S,6S,7S,11S,13R)-7-hydroxy-6,10-dimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]propanoateDTXSID10938769methyl 2-(hydroxy-dimethyl-trioxo-[?]yl)propanoate3H,4H-Furo[3',4':3,4]naphtho[2,3-b]pyran-4-acetic acid, 1,5,6,7a,8,8a,11,12,12a,12b-decahydro-12-hydroxy-.alpha.,9,12a-trimethyl-1,6,11-trioxo-, methyl ester, (.alpha.R,3aS,4S,7aR,8aS,12S,12aS,12bR)-Methyl 2-(12-hydroxy-9,12a-dimethyl-1,6,11-trioxo-1,5,6,7a,8,8a,11,12,12a,12b-decahydro-3H,4H-furo[3',4':3,4]naphtho[2,3-b]pyran-4-yl)propanoate
Molecular Weight
406.160
Molecular Weight
406.43
Molecular Formula
C21H26O8
Molecular Formula
C21H26O8
Molecular Formula
C21H26O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.125
Quantitative Estimate Of Drug Likeness（Qed）
0.380