ITCMDBv1
IngredientID 1496

2alpha,3alpha,24-trihydroxy olean-12 en-28 oic acid

C30H48O5

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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

Scalar fields from the final ingredient record.

Ingredient Id
1496
Core Entity Id
4853
Source Entity Count
1
Preferred Name
2alpha,3alpha,24-trihydroxy olean-12 en-28 oic acid
Name En
Pubchem Id
51922488
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([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)O[H])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])O[H])[C@]1([H])O[H]
Molecular Formula
C30H48O5
Molecular Weight
488.7090
Inchikey
RWNHLTKFBKYDOJ-HQWOWQSNSA-N
Inchi
InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22-,23-,26+,27+,28-,29-,30+/m1/s1
Isomeric Smiles
C[C@@]12CC[C@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@H]([C@@]3(C)CO)O)O)C
Cas Id
Ob Score
18.9520
Mol Logp
5.1768
Num H Donors
4
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.4020
Polar Surface Area
98.0000
Molecular Volume
366.0000
Alogp
4.0000

Names

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

Name
2alpha,3alpha,24-trihydroxy olean-12 en-28 oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2alpha,3alpha,24-trihydroxy olean-12 en-28 oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2alpha,3alpha,24-trihydroxyolean-12en-28oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2alpha,3alpha,24-trihydroxyolean-12en-28oic 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
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.

2alpha,3alpha,24-trihydroxyolean-12en-28oic acid夏枯草Prunella vulgaris2.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.

Herb
HBIN005176
Tcmsp
MOL012357
Sym Map
SMIT13120
Pub Chem
51922488
Tcmbank
TCMBANKIN029063
Etcm Ingredient
2alpha,3alpha,24-trihydroxyolean-12en-28oic acid
Itcmdb Generated
ITX-INGREDIENT-0CBF72C0E218ITX-INGREDIENT-209B334A5CCD

Attributes

Merged source attributes and domain-specific metadata.

Alog P
4
In Ch I
InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20-,21+,22-,23-,26+,27+,28-,29-,30+/m1/s1
Mol Wt
488.7090000000002
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([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)O[H])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])O[H])[C@]1([H])O[H]
37 Flag
37
C Count
30
Mol Log P
5.176800000000006
N Count
0
O Count
5
P Count
0
S Count
0
In Ch Ikey
RWNHLTKFBKYDOJ-HQWOWQSNSA-N
Ob Score
18.952
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/2alpha,3alpha,24-trihydroxyolean-12en-28oic acid.mol2
Num Hdonors
4
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
4
Drug Likeness
0.402
Num Hacceptors
4
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Isomeric Smiles
C[C@@]12CC[C@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@H]([C@@]3(C)CO)O)O)C
Num H Acceptors
5
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O)C
Molecular Weight
488.350
Molecular Volume
366
Molecular Weight
489
Molecular Formula
C30H48O5
Molecular Formula
C30H48O5
Molecular Formula
C30H48O5
Num Rotatable Bonds
2
Num Rotatable Bonds
2
Molecular Polar Surface Area
98
Fda Maximum Daily Dose (Fdamdd)
0.599
Quantitative Estimate Of Drug Likeness（Qed）
0.402