ITCMDBv1
IngredientID 15037

Colubrinicacid

C30H46O4

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Herb: 2Ingredient: 1Target: 3Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15037
Core Entity Id
19879
Source Entity Count
1
Preferred Name
Colubrinicacid
Name En
Pubchem Id
14137704
Smiles Canonical
CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(C(C5(C)C)O)C=O)C)C)C(=O)O
Molecular Formula
C30H46O4
Molecular Weight
470.6940
Inchikey
SLWJVQQNDGLXTK-IMBMMKFRSA-N
Inchi
InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22-,23+,24+,27+,28+,29-,30-/m0/s1
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H]([C@H](C5(C)C)O)C=O)C)C)C(=O)O
Cas Id
10283662
Ob Score
17.2469
Mol Logp
6.1244
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
3
Drug Likeness
0.3850
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Colubrinicacid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Zizyberanalic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Colubrinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Colubrinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Colubrinicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Colubrinicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Colubrinicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zizyberanalic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zizyberanalic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zizyberanalic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
zizyberanalic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
zizyberanalic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
大枣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA ZAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Date
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2R,5S,8R,9R,10R,13R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo(11.7.0.02,10.05,9.014,18)icosane-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,5S,8R,9R,10R,13R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3aS,5aR,5bR,7aR,9R,10S,10aR,10bR,12aR,12bR)-10-formyl-9-hydroxy-5a,5b,8,8,10a-pentamethyl-1-(prop-1-en-2-yl)octadecahydrodicyclopenta(a,i)phenanthrene-3a(1H)-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,3aS,5aR,5bR,7aR,9R,10S,10aR,10bR,12aR,12bR)-10-formyl-9-hydroxy-5a,5b,8,8,10a-pentamethyl-1-(prop-1-en-2-yl)octadecahydrodicyclopenta[a,i]phenanthrene-3a(1H)-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
67594-73-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
67594-73-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67591
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67591
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL470503
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL470503
Role
alias
Source
HERB_v2
Preferred
No
Name
Colubrinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Colubrinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zizyberanalate
Role
alias
Source
HERB_v2
Preferred
No
Name
Zizyberanalate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zizyberanalic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zizyberanalic acid
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Zizyberanalic AcidColubrinic acid大枣DA ZAOChinese Date(1R,2R,5S,8R,9R,10R,13R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo(11.7.0.02,10.05,9.014,18)icosane-5-carboxylic acid(1R,2R,5S,8R,9R,10R,13R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid(1R,3aS,5aR,5bR,7aR,9R,10S,10aR,10bR,12aR,12bR)-10-formyl-9-hydroxy-5a,5b,8,8,10a-pentamethyl-1-(prop-1-en-2-yl)octadecahydrodicyclopenta(a,i)phenanthrene-3a(1H)-carboxylic acid(1R,3aS,5aR,5bR,7aR,9R,10S,10aR,10bR,12aR,12bR)-10-formyl-9-hydroxy-5a,5b,8,8,10a-pentamethyl-1-(prop-1-en-2-yl)octadecahydrodicyclopenta[a,i]phenanthrene-3a(1H)-carboxylic acid67594-73-4CHEBI:67591CHEMBL470503Zizyberanalate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021288HBIN049021
Npass
NPC116146NPC24772
Tcmid
327273932
Tcmsp
MOL012995
Sym Map
SMIT13704SMIT14733
Pub Chem
14137704159584472167270054582219
Tcmbank
TCMBANKIN006636TCMBANKIN018600TCMBANKIN030889
Etcm Ingredient
Colubrinic acidzizyberanalic acidzizyberanalicacid
Itcmdb Generated
ITX-INGREDIENT-103962123B62ITX-INGREDIENT-59F308808C30ITX-INGREDIENT-7B64B7191996ITX-INGREDIENT-F64119F24718

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-27(5)19(23(18)30)8-9-22-28(27,6)12-11-21-26(3,4)24(32)20(16-31)29(21,22)7/h16,18-24,32H,1,8-15H2,2-7H3,(H,33,34)/t18-,19+,20+,21-,22-,23+,24+,27+,28+,29-,30-/m0/s1
Mol Wt
470.6940000000002
Smiles
CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(C(C5(C)C)O)C=O)C)C)C(=O)O
Mol Log P
6.124400000000007
Version
v1,v2
In Ch Ikey
SLWJVQQNDGLXTK-IMBMMKFRSA-N
Ob Score
17.24685817.2468584917.247
Suppress
0
Tcm Name
大枣
Tcm Name2
DA ZAO
Mol2 Path
/TCM_database/2007_3d_all/03932.mol2
Reference
5479
Num Hdonors
2
Tcm Name En
Chinese Date
Drug Likeness
0.385
Num Hacceptors
3
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H]([C@H](C5(C)C)O)C=O)C)C)C(=O)O
Molecule Weight
470.76
Canonical Smiles
CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(C(C5(C)C)O)C=O)C)C)C(=O)O
Herb Alias Names
Colubrinic acidZizyberanalic acidCHEBI:67591CHEMBL47050367594-73-4(1R,2R,5S,8R,9R,10R,13R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid(1R,3aS,5aR,5bR,7aR,9R,10S,10aR,10bR,12aR,12bR)-10-formyl-9-hydroxy-5a,5b,8,8,10a-pentamethyl-1-(prop-1-en-2-yl)octadecahydrodicyclopenta[a,i]phenanthrene-3a(1H)-carboxylic acidZizyberanalate(1R,2R,5S,8R,9R,10R,13R,14R,15S,16R,18R)-15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo(11.7.0.02,10.05,9.014,18)icosane-5-carboxylic acid(1R,3aS,5aR,5bR,7aR,9R,10S,10aR,10bR,12aR,12bR)-10-formyl-9-hydroxy-5a,5b,8,8,10a-pentamethyl-1-(prop-1-en-2-yl)octadecahydrodicyclopenta(a,i)phenanthrene-3a(1H)-carboxylic acid
Molecular Weight
470.340
Molecular Weight
470.7 g/mol
Molecule Formula
C30H46O4
Molecular Formula
C30H46O4
Molecular Formula
C30H46O4
Molecular Formula
C30H46O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.3920.7060.904
Quantitative Estimate Of Drug Likeness（Qed）
0.385