ITCMDBv1
IngredientID 43780

(12R, 13S)-2alpha,3alpha,24,trihydroxy-12,13-cyclo-taraxer-14-en-28oic acid

C30H46O5

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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: 1Ingredient: 1Target: 13Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
43780
Core Entity Id
86791
Source Entity Count
1
Preferred Name
(12R, 13S)-2alpha,3alpha,24,trihydroxy-12,13-cyclo-taraxer-14-en-28oic acid
Name En
Pubchem Id
162876167
Smiles Canonical
CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C[C@H]4C[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@](C)(CO)[C@H]5CC[C@@]34C)[C@@H]2C1
Molecular Formula
C30H46O5
Molecular Weight
487.0000
Inchikey
OZQODJCNMQIQNO-NWZJDBASSA-N
Inchi
InChI=1S/C30H46O5/c1-25(2)10-11-29(24(34)35)9-7-20-26(3)8-6-19-27(4,14-18(32)23(33)28(19,5)16-31)21(26)12-17-13-30(17,20)22(29)15-25/h7,17-19,21-23,31-33H,6,8-16H2,1-5H3,(H,34,35)/t17-,18-,19+,21+,22-,23-,26+,27+,28-,29-,30-/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
4.0000
Num H Donors
4
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
Polar Surface Area
98.0000
Molecular Volume
361.0000
Alogp
4.0000

Names

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

Name
(12R, 13S)-2alpha,3alpha,24,trihydroxy-12,13-cyclo-taraxer-14-en-28oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(12R, 13S)-2alpha,3alpha,24,trihydroxy-12,13-cyclo-taraxer-14-en-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.

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.

Tcmbank
TCMBANKIN012761
Etcm Ingredient
(12R, 13S)-2alpha,3alpha,24,trihydroxy-12,13-cyclo-taraxer-14-en-28oic acid
Itcmdb Generated
ITX-INGREDIENT-262525F8B446ITX-INGREDIENT-CC85074B317E

Attributes

Merged source attributes and domain-specific metadata.

Alog P
4
Smiles
[C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@]([H])(C2([H])[H])[C@@]23C4=C([H])C([H])([H])[C@]5(C(O[H])=O)[C@@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H]) C5([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])[C@](C([H])([H])O[H])(C([H])([H])[H])[C@]1([H])O[H]
37 Flag
37
C Count
30
N Count
0
O Count
5
P Count
0
S Count
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/(12R, 13S)-2alpha,3alpha,24,trihydroxy-12,13-cyclo-taraxer-14-en-28oic acid.mol2
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
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Num H Acceptors
5
Molecular Weight
486.330
Molecular Volume
361
Molecular Weight
487
Molecular Formula
C30H46O5
Molecular Formula
C30H46O5
Num Rotatable Bonds
2
Molecular Polar Surface Area
98
Fda Maximum Daily Dose (Fdamdd)
0.630
Quantitative Estimate Of Drug Likeness（Qed）
0.421