ITCMDBv1
IngredientID 20609

Gnidimacrin

C44H54O12

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Herb: 2Ingredient: 1Target: 5Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20609
Core Entity Id
26089
Source Entity Count
1
Preferred Name
Gnidimacrin
Name En
Pubchem Id
102060434
Smiles Canonical
CC1CCCCCCC(C23OC4C5C6C(O6)(C(C7(C(C1C(C7OC(=O)C8=CC=CC=C8)C)C5(O2)C(CC4(O3)C(=C)C)COC(=O)C9=CC=CC=C9)O)O)CO)O
Molecular Formula
C44H54O12
Molecular Weight
774.9040
Inchikey
SSXCVTWCXHGTLK-VFZTWJSWSA-N
Inchi
InChI=1S/C44H54O12/c1-24(2)40-21-29(22-51-37(47)27-16-10-7-11-17-27)43-32-35(40)54-44(55-40,56-43)30(46)20-14-6-5-9-15-25(3)31-26(4)34(52-38(48)28-18-12-8-13-19-28)42(50,33(31)43)39(49)41(23-45)36(32)53-41/h7-8,10-13,16-19,25-26,29-36,39,45-46,49-50H,1,5-6,9,14-15,20-23H2,2-4H3/t25-,26+,29+,30-,31+,32-,33-,34+,35-,36+,39-,40-,41+,42-,43-,44-/m1/s1
Isomeric Smiles
C[C@@H]1CCCCCC[C@H]([C@]23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)COC(=O)C9=CC=CC=C9)O)O)CO)O
Cas Id
Ob Score
Mol Logp
4.3270
Num H Donors
4
Num H Acceptors
12
Num Rotatable Bonds
7
Drug Likeness
0.1790
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Gnidimacrin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gnidimacrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gnidimacrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gnidimacrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gnidimacrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
gnidimacrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
60796-70-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
60796-70-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4786738
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4786738
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 252940
Role
alias
Source
TCMBank
Preferred
No
Name
[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,23S,25R)-12-Benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl]methyl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,23S,25R)-12-Benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl]methyl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[benzoyloxy-trihydroxy-(hydroxymethyl)-isopropenyl-dimethyl-[?]yl]methyl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[benzoyloxy-trihydroxy-(hydroxymethyl)-isopropenyl-dimethyl-[?]yl]methyl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
gnidimacrin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

60796-70-5CHEMBL4786738NSC 252940[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,23S,25R)-12-Benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl]methyl benzoate[benzoyloxy-trihydroxy-(hydroxymethyl)-isopropenyl-dimethyl-[?]yl]methyl benzoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028261
Tcmid
23266
Sym Map
SMIT24297
Tcm Id
1427315640160661824822798227993922
Pub Chem
1020604343085204
Tcmbank
TCMBANKIN006832
Etcm Ingredient
gnidimacrin
Itcmdb Generated
ITX-INGREDIENT-6F7816AD7DE9ITX-INGREDIENT-7CF9B09D35F9

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C44H54O12/c1-24(2)40-21-29(22-51-37(47)27-16-10-7-11-17-27)43-32-35(40)54-44(55-40,56-43)30(46)20-14-6-5-9-15-25(3)31-26(4)34(52-38(48)28-18-12-8-13-19-28)42(50,33(31)43)39(49)41(23-45)36(32)53-41/h7-8,10-13,16-19,25-26,29-36,39,45-46,49-50H,1,5-6,9,14-15,20-23H2,2-4H3/t25-,26+,29+,30-,31+,32-,33-,34+,35-,36+,39-,40-,41+,42-,43-,44-/m1/s1
Mol Wt
774.9040000000002
Smiles
CC1CCCCCCC(C23OC4C5C6C(O6)(C(C7(C(C1C(C7OC(=O)C8=CC=CC=C8)C)C5(O2)C(CC4(O3)C(=C)C)COC(=O)C9=CC=CC=C9)O)O)CO)O
Mol Log P
4.327000000000007
Version
v2
In Ch Ikey
SSXCVTWCXHGTLK-VFZTWJSWSA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.179
Num Hacceptors
12
Isomeric Smiles
C[C@@H]1CCCCCC[C@H]([C@]23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@@H]([C@@H]7OC(=O)C8=CC=CC=C8)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)COC(=O)C9=CC=CC=C9)O)O)CO)O
Canonical Smiles
CC1CCCCCCC(C23OC4C5C6C(O6)(C(C7(C(C1C(C7OC(=O)C8=CC=CC=C8)C)C5(O2)C(CC4(O3)C(=C)C)COC(=O)C9=CC=CC=C9)O)O)CO)O
Herb Alias Names
60796-70-5[(1R,2S,4R,5R,6S,7S,9R,10S,11S,12S,13S,14S,15R,22R,23S,25R)-12-Benzoyloxy-10,11,22-trihydroxy-9-(hydroxymethyl)-13,15-dimethyl-4-prop-1-en-2-yl-8,24,26,27-tetraoxaheptacyclo[12.10.1.14,23.15,23.01,6.07,9.011,25]heptacosan-2-yl]methyl benzoateCHEMBL4786738[benzoyloxy-trihydroxy-(hydroxymethyl)-isopropenyl-dimethyl-[?]yl]methyl benzoate
Molecular Weight
774.360
Molecular Weight
774.9 g/mol
Molecular Formula
C44H54O12
Molecular Formula
C44H54O12
Molecular Formula
C44H54O12
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.672
Quantitative Estimate Of Drug Likeness（Qed）
0.179