ITCMDBv1
IngredientID 34383

Taccalonolide e

C34H44O12

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Relationship Network

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34383
Core Entity Id
41413
Source Entity Count
1
Preferred Name
Taccalonolide e
Name En
Pubchem Id
101259325
Smiles Canonical
CC1C=C2C(C3C1C4(C(CC5C(C4C3OC(=O)C)C(C(=O)C6C5(C(C7C(C6)O7)OC(=O)C)C)O)OC(=O)C)C)(C(C(=O)O2)(C)O)C
Molecular Formula
C34H44O12
Molecular Weight
644.7140
Inchikey
QPGVBFHVYONDKH-DSDDZLSXSA-N
Inchi
InChI=1S/C34H44O12/c1-12-9-20-33(7,34(8,41)30(40)46-20)24-22(12)32(6)19(42-13(2)35)11-16-21(23(32)28(24)43-14(3)36)26(39)25(38)17-10-18-27(45-18)29(31(16,17)5)44-15(4)37/h9,12,16-19,21-24,26-29,39,41H,10-11H2,1-8H3/t12-,16+,17-,18+,19+,21-,22+,23-,24+,26-,27+,28-,29+,31-,32-,33+,34-/m1/s1
Isomeric Smiles
C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@]4([C@H](C[C@H]5[C@H]([C@@H]4[C@H]3OC(=O)C)[C@H](C(=O)[C@@H]6[C@@]5([C@H]([C@@H]7[C@H](C6)O7)OC(=O)C)C)O)OC(=O)C)C)([C@](C(=O)O2)(C)O)C
Cas Id
Ob Score
Mol Logp
1.8710
Num H Donors
2
Num H Acceptors
12
Num Rotatable Bonds
3
Drug Likeness
0.2600
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Taccalonolide E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taccalonolide e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taccalonolide e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
taccalonolide e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
134954-57-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
134954-57-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1821840
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1821840
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-58237
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-58237
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16273055
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16273055
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,3R,5S,7S,9S,10R,11R,12S,14S,15R,16S,17S,22S,23S,24R,25R)-10,25-diacetyloxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-14-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,3R,5S,7S,9S,10R,11R,12S,14S,15R,16S,17S,22S,23S,24R,25R)-10,25-diacetyloxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-14-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

134954-57-7CHEMBL1821840DA-58237SCHEMBL16273055[(1S,2R,3R,5S,7S,9S,10R,11R,12S,14S,15R,16S,17S,22S,23S,24R,25R)-10,25-diacetyloxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-14-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN045351
Tcmid
20571
Pub Chem
10125932556672430
Tcmbank
TCMBANKIN006726
Etcm Ingredient
Taccalonolide E
Itcmdb Generated
ITX-INGREDIENT-420DCA067242

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C34H44O12/c1-12-9-20-33(7,34(8,41)30(40)46-20)24-22(12)32(6)19(42-13(2)35)11-16-21(23(32)28(24)43-14(3)36)26(39)25(38)17-10-18-27(45-18)29(31(16,17)5)44-15(4)37/h9,12,16-19,21-24,26-29,39,41H,10-11H2,1-8H3/t12-,16+,17-,18+,19+,21-,22+,23-,24+,26-,27+,28-,29+,31-,32-,33+,34-/m1/s1
Mol Wt
644.7140000000003
Smiles
CC1C=C2C(C3C1C4(C(CC5C(C4C3OC(=O)C)C(C(=O)C6C5(C(C7C(C6)O7)OC(=O)C)C)O)OC(=O)C)C)(C(C(=O)O2)(C)O)C
Mol Log P
1.871
In Ch Ikey
QPGVBFHVYONDKH-DSDDZLSXSA-N
Num Hdonors
2
Drug Likeness
0.26
Num Hacceptors
12
Isomeric Smiles
C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@]4([C@H](C[C@H]5[C@H]([C@@H]4[C@H]3OC(=O)C)[C@H](C(=O)[C@@H]6[C@@]5([C@H]([C@@H]7[C@H](C6)O7)OC(=O)C)C)O)OC(=O)C)C)([C@](C(=O)O2)(C)O)C
Canonical Smiles
CC1C=C2C(C3C1C4(C(CC5C(C4C3OC(=O)C)C(C(=O)C6C5(C(C7C(C6)O7)OC(=O)C)C)O)OC(=O)C)C)(C(C(=O)O2)(C)O)C
Herb Alias Names
[(1S,2R,3R,5S,7S,9S,10R,11R,12S,14S,15R,16S,17S,22S,23S,24R,25R)-10,25-diacetyloxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-14-yl] acetate134954-57-7((1S,2R,3R,5S,7S,9S,10R,11R,12S,14S,15R,16S,17S,22S,23S,24R,25R)-10,25-diacetyloxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo(13.10.0.02,12.05,11.07,9.016,24.019,23)pentacos-18-en-14-yl) acetateCHEMBL1821840SCHEMBL16273055DA-58237
Molecular Weight
644.280
Molecular Weight
644.7 g/mol
Molecular Formula
C34H44O12
Molecular Formula
C34H44O12
Molecular Formula
C34H44O12
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.777
Quantitative Estimate Of Drug Likeness（Qed）
0.260