ITCMDBv1
IngredientID 15251

Corosolic acid

C30H48O4

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Relationship Network

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Herb: 12Ingredient: 1Reference: 6Target: 12Links: 30
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15251
Core Entity Id
20118
Source Entity Count
1
Preferred Name
Corosolic acid
Name En
Pubchem Id
6918774
Smiles Canonical
[C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])([C@](C([H])([H])[H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[H])=O)C([H])([H])C3([H])[H] )[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
Molecular Formula
C30H48O4
Molecular Weight
472.7100
Inchikey
HFGSQOYIOKBQOW-ZSDYHTTISA-N
Inchi
InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
Cas Id
Ob Score
Mol Logp
6.0603
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.4050
Polar Surface Area
78.0000
Molecular Volume
358.0000
Alogp
6.0000

Names

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

Name
Corosolic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Corosolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Corosolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Corosolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
corosolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
夏枯草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Prunella vulgaris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2alpha-Hydroxyursolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2alpha-Hydroxyursolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4547-24-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
4547-24-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AMX2I57A98
Role
alias
Source
itcmdb_public
Preferred
No
Name
AMX2I57A98
Role
alias
Source
HERB_v2
Preferred
No
Name
Colosolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Colosolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Corosolic-acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Corosolic-acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Corsolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Corsolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucosol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucosol
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-AMX2I57A98
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-AMX2I57A98
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

夏枯草Prunella vulgaris2alpha-Hydroxyursolic acid4547-24-4AMX2I57A98Colosolic acidCorosolic-acidCorsolic acidGlucosolUNII-AMX2I57A982.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
4547-24-4
Hit
C1253
Herb
HBIN021522HBIN028044
Npass
NPC71074
Tcmid
308114088
Tcmsp
MOL005508
Sym Map
SMIT23099SMIT07256
Tcm Id
1044715465
Pub Chem
6918774
Tcmbank
TCMBANKIN035589TCMBANKIN060532
Etcm Ingredient
Corosolic acid
Itcmdb Generated
ITX-INGREDIENT-8B960193B516ITX-INGREDIENT-9CD803E9EBDCITX-INGREDIENT-EDE15994AF3C

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
6
In Ch I
InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
Mol Wt
472.7100000000002
Smiles
[C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])([C@](C([H])([H])[H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[H])=O)C([H])([H])C3([H])[H] )[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
37 Flag
37
C Count
30
Mol Log P
6.060300000000007
N Count
0
O Count
4
P Count
0
S Count
0
Version
v2
In Ch Ikey
HFGSQOYIOKBQOW-ZSDYHTTISA-N
Suppress
0
Tcm Name
夏枯草
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/夏枯草/structure/corosolic acid.mol2
Num Hdonors
3
Tcm Name En
Prunella vulgaris
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
Num H Donors
3
Drug Likeness
0.405
Num Hacceptors
3
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
Num H Acceptors
4
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1C)C)C(=O)O
Herb Alias Names
4547-24-4GlucosolCorsolic acid2alpha-Hydroxyursolic acid2-alpha-Hydroxyursolic acidCorosolic-acidUNII-AMX2I57A98AMX2I57A98Colosolic acid
Molecular Weight
472.360
Molecular Volume
358
Molecular Weight
473
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
78
Fda Maximum Daily Dose (Fdamdd)
0.385
Quantitative Estimate Of Drug Likeness（Qed）
0.405