ITCMDBv1
IngredientID 10813

Angeloylgomisin r

C27H30O8

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10813
Core Entity Id
15182
Source Entity Count
1
Preferred Name
Angeloylgomisin r
Name En
Pubchem Id
44593602
Smiles Canonical
CC=C(C)C(=O)OC1C(C(CC2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)C)C
Molecular Formula
C27H30O8
Molecular Weight
482.5290
Inchikey
RKXVNKMVDVIIQH-KNXRCIGESA-N
Inchi
InChI=1S/C27H30O8/c1-7-13(2)27(28)35-22-15(4)14(3)8-16-9-18-23(33-11-31-18)25(29-5)20(16)21-17(22)10-19-24(26(21)30-6)34-12-32-19/h7,9-10,14-15,22H,8,11-12H2,1-6H3/b13-7-/t14-,15-,22+/m0/s1
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H](CC2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)C)C
Cas Id
Ob Score
Mol Logp
5.2070
Num H Donors
0
Num H Acceptors
8
Num Rotatable Bonds
4
Drug Likeness
0.4340
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Angeloylgomisin R
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Angeloylgomisin r
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Angeloylgomisin r
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
angeloylgomisin r
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((11R,12S,13S)-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo(13.7.0.02,10.04,8.017,21)docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl) (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((11R,12S,13S)-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo(13.7.0.02,10.04,8.017,21)docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl) (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(11S,12R,13R)-3,22-Dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo(13.7.0.0,.0,.0,)docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl (2E)-2-methylbut-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(11S,12R,13R)-3,22-Dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo(13.7.0.0,.0,.0,)docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl (2E)-2-methylbut-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
128324-09-4
Role
alias
Source
HERB_v2
Preferred
No
Name
128324-09-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AngeloylgomisinR
Role
alias
Source
itcmdb_public
Preferred
No
Name
AngeloylgomisinR
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL489960
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL489960
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((11R,12S,13S)-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo(13.7.0.02,10.04,8.017,21)docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl) (Z)-2-methylbut-2-enoate(11S,12R,13R)-3,22-Dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo(13.7.0.0,.0,.0,)docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl (2E)-2-methylbut-2-enoic acid128324-09-4AngeloylgomisinRCHEMBL489960

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN016116
Npass
NPC85141
Tcmid
1210
Pub Chem
44593602
Tcmbank
TCMBANKIN045950
Etcm Ingredient
Angeloylgomisin R
Itcmdb Generated
ITX-INGREDIENT-BE7B32A87B91

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H30O8/c1-7-13(2)27(28)35-22-15(4)14(3)8-16-9-18-23(33-11-31-18)25(29-5)20(16)21-17(22)10-19-24(26(21)30-6)34-12-32-19/h7,9-10,14-15,22H,8,11-12H2,1-6H3/b13-7-/t14-,15-,22+/m0/s1
Mol Wt
482.5290000000003
Smiles
CC=C(C)C(=O)OC1C(C(CC2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)C)C
Mol Log P
5.207000000000004
In Ch Ikey
RKXVNKMVDVIIQH-KNXRCIGESA-N
Mol2 Path
/TCM_database/2007_3d_all/01210.mol2
Reference
4644
Num Hdonors
0
Drug Likeness
0.434
Num Hacceptors
8
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H](CC2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)C)C
Canonical Smiles
CC=C(C)C(=O)OC1C(C(CC2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)C)C
Herb Alias Names
128324-09-4AngeloylgomisinR((11R,12S,13S)-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo(13.7.0.02,10.04,8.017,21)docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl) (Z)-2-methylbut-2-enoate(11S,12R,13R)-3,22-Dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo(13.7.0.0,.0,.0,)docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl (2E)-2-methylbut-2-enoic acid(11S,12R,13R)-3,22-Dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.0,.0,.0,]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl (2E)-2-methylbut-2-enoic acid[(11R,12S,13S)-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoateCHEMBL489960
Molecular Weight
482.190
Molecular Weight
482.5 g/mol
Molecular Formula
C27H30O8
Molecular Formula
C27H30O8
Molecular Formula
C27H30O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.314
Quantitative Estimate Of Drug Likeness（Qed）
0.434