ITCMDBv1
IngredientID 172

22alpha-hydroxy-3-oxoolean-12-en-29-oicacid

C30H46O4

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
172
Core Entity Id
1697
Source Entity Count
1
Preferred Name
22alpha-hydroxy-3-oxoolean-12-en-29-oicacid
Name En
Pubchem Id
44559661
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])[C@@](C(O[H])=O)(C([H])([H])[H])C([H])([H])[C@]2([H])O[H])[C@@]2(C([H])([H])[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])[H])C1=O
Molecular Formula
C30H46O4
Molecular Weight
470.6940
Inchikey
RUJQEBHXYLCSKV-TYNJRVMBSA-N
Inchi
InChI=1S/C30H46O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,23-,26-,27+,28-,29+,30+/m0/s1
Isomeric Smiles
C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@@H]5O)(C)C(=O)O)C)C)C)(C)C
Cas Id
Ob Score
Mol Logp
6.4126
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.4340
Polar Surface Area
75.0000
Molecular Volume
356.0000
Alogp
5.0000

Names

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

Name
22alpha-hydroxy-3-oxo-olean-12-en-29-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
22alpha-hydroxy-3-oxo-olean-12-en-29-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
22alpha-hydroxy-3-oxoolean-12-en-29-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
22alpha-hydroxy-3-oxoolean-12-en-29-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
雷公藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Tripterygium wilfordii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,4S,4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,4S,4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
22alpha-hydroxy-3-oxoolean-12-en-29-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
22alpha-hydroxy-3-oxoolean-12-en-29-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50242241
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50242241
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL457951
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL457951
Role
alias
Source
HERB_v2
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

22alpha-hydroxy-3-oxo-olean-12-en-29-oic acid雷公藤Tripterygium wilfordii(2S,4S,4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid22alpha-hydroxy-3-oxoolean-12-en-29-oic acidBDBM50242241CHEMBL45795115.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003678
Npass
NPC193750
Tcmid
10577
Pub Chem
44559661
Tcmbank
TCMBANKIN009379
Etcm Ingredient
22alpha-hydroxy-3-oxo-olean-12-en-29-oic acid
Itcmdb Generated
ITX-INGREDIENT-5C9D43BACDC9ITX-INGREDIENT-5DB7173DAAE2

Attributes

Merged source attributes and domain-specific metadata.

Alog P
5
In Ch I
InChI=1S/C30H46O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,23-,26-,27+,28-,29+,30+/m0/s1
Mol Wt
470.6940000000002
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])[C@@](C(O[H])=O)(C([H])([H])[H])C([H])([H])[C@]2([H])O[H])[C@@]2(C([H])([H])[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])[H])C1=O
37 Flag
37
C Count
30
Mol Log P
6.412600000000007
N Count
0
O Count
4
P Count
0
S Count
0
In Ch Ikey
RUJQEBHXYLCSKV-TYNJRVMBSA-N
Tcm Name
雷公藤
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/雷公藤/Structure/22alpha-hydroxy-3-oxo-olean-12-en-29-oic acid.mol2
Num Hdonors
2
Tcm Name En
Tripterygium wilfordii
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
Num H Donors
2
Drug Likeness
0.434
Num Hacceptors
3
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Isomeric Smiles
C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@@H]5O)(C)C(=O)O)C)C)C)(C)C
Num H Acceptors
4
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1=O)C)CC=C4C3(CCC5(C4CC(CC5O)(C)C(=O)O)C)C)C)C
Herb Alias Names
CHEMBL45795122alpha-hydroxy-3-oxoolean-12-en-29-oic acidBDBM50242241(2S,4S,4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
Molecular Weight
470.340
Molecular Volume
356
Molecular Weight
471
Molecular Formula
C30H46O4
Molecular Formula
C30H46O4
Molecular Formula
C30H46O4
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
75
Fda Maximum Daily Dose (Fdamdd)
0.985
Quantitative Estimate Of Drug Likeness（Qed）
0.434