ITCMDBv1
IngredientID 1505

2alpha,3alpha-dihydroxy-urs-12-en-28-oic acid

C30H46O4

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

Scalar fields from the final ingredient record.

Ingredient Id
1505
Core Entity Id
4862
Source Entity Count
1
Preferred Name
2alpha,3alpha-dihydroxy-urs-12-en-28-oic acid
Name En
Pubchem Id
12045009
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])(C([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
C30H46O4
Molecular Weight
470.6940
Inchikey
HHTRBFQBAMTIOP-RYZNZLJVSA-N
Inchi
InChI=1S/C30H46O4/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/h8,17,20-22,24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,20-,21+,22-,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)C2=C1C)C)C(=O)O
Cas Id
Ob Score
28.8360
Mol Logp
6.1245
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.4310
Polar Surface Area
78.0000
Molecular Volume
360.0000
Alogp
6.0000

Names

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

Name
2alpha,3 alpha -dihydroxyurs-12-en-28-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2alpha,3 alpha -dihydroxyurs-12-en-28-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2alpha,3alpha-dihydroxy-urs-12-en-28-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2alpha,3alpha-dihydroxy-urs-12-en-28-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
丹蔘(鼠尾草)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Salvia spp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2alpha,3 alpha -dihydroxyurs-12-en-28-oic acid丹蔘(鼠尾草)Salvia spp8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN005188
Tcmid
41578
Tcmsp
MOL012358
Sym Map
SMIT13121
Pub Chem
12045009
Tcmbank
TCMBANKIN022442
Etcm Ingredient
2alpha,3 alpha -dihydroxyurs-12-en-28-oic acid
Itcmdb Generated
ITX-INGREDIENT-5B43B8BA4891ITX-INGREDIENT-B17DDC3A8983

Attributes

Merged source attributes and domain-specific metadata.

Alog P
6
In Ch I
InChI=1S/C30H46O4/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/h8,17,20-22,24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,20-,21+,22-,24-,27+,28-,29-,30+/m1/s1
Mol Wt
470.6940000000002
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])(C([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
6.124500000000007
N Count
0
O Count
4
P Count
0
S Count
0
In Ch Ikey
HHTRBFQBAMTIOP-RYZNZLJVSA-N
Ob Score
28.836
Tcm Name
丹蔘(鼠尾草)
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/丹蔘(鼠尾草)/Structure/2alpha,3 alpha -dihydroxyurs-12-en-28-oic acid.mol2
Num Hdonors
3
Tcm Name En
Salvia spp
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Num H Donors
3
Drug Likeness
0.431
Num Hacceptors
3
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating 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)C2=C1C)C)C(=O)O
Num H Acceptors
4
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2=C1C)C)C(=O)O
Molecular Weight
472.360
Molecular Volume
360
Molecular Weight
473
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Molecular Formula
C30H46O4
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
78
Fda Maximum Daily Dose (Fdamdd)
0.906
Quantitative Estimate Of Drug Likeness（Qed）
0.405