ITCMDBv1
IngredientID 3942

3beta,19alph-dihydroxyursan-28-oic acid

C30H50O4

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3942
Core Entity Id
7568
Source Entity Count
1
Preferred Name
3beta,19alph-dihydroxyursan-28-oic acid
Name En
Pubchem Id
12019422
Smiles Canonical
[C@@]1([H])(O[H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])([C@@]([H])([C@@](O[H])(C([H])([H])[H])[C@]([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])C1(C([H])([H])[H])C([H])([H])[H]
Molecular Formula
C30H50O4
Molecular Weight
474.7260
Inchikey
PEMTYRITAVXZON-YIMBSOPQSA-N
Inchi
InChI=1S/C30H50O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h18-23,31,34H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@@H]2[C@]1(C)O)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C(=O)O
Cas Id
Ob Score
Mol Logp
6.2843
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.4180
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3Beta,19Alph- Dihydroxyursan-28-Oic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3Beta,19Alph- Dihydroxyursan-28-Oic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3beta,19alph- Dihydroxyursan-28-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta,19alph- Dihydroxyursan-28-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3beta,19alph-dihydroxyursan-28-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3beta,19alph-dihydroxyursan-28-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
五色梅
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU SE MEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Lantana
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3Beta,19Alph- Dihydroxyursan-28-Oic Acid五色梅WU SE MEICommon Lantana

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008049
Npass
NPC77116
Tcmid
25869
Sym Map
SMIT21319
Pub Chem
12019422
Tcmbank
TCMBANKIN044248
Etcm Ingredient
3beta,19alph- Dihydroxyursan-28-oic acid
Itcmdb Generated
ITX-INGREDIENT-0181396DED9AITX-INGREDIENT-12D7F44DE624

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H50O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h18-23,31,34H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,23-,26+,27-,28-,29-,30+/m1/s1
Mol Wt
474.7260000000003
Smiles
[C@@]1([H])(O[H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])([C@@]([H])([C@@](O[H])(C([H])([H])[H])[C@]([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])C1(C([H])([H])[H])C([H])([H])[H]
Mol Log P
6.284300000000007
Version
v2
In Ch Ikey
PEMTYRITAVXZON-YIMBSOPQSA-N
Suppress
0
Tcm Name
五色梅
Tcm Name2
WU SE MEI
Mol2 Path
/TCM_database/2003_3d_all/2460.mol2
Reference
744
Num Hdonors
3
Tcm Name En
Common Lantana
Drug Likeness
0.418
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@@H]2[C@]1(C)O)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C(=O)O
Canonical Smiles
CC1CCC2(CCC3(C(C2C1(C)O)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C(=O)O
Molecular Weight
474.370
Molecular Formula
C30H50O4
Molecular Formula
C30H50O4
Molecular Formula
C30H50O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.962
Quantitative Estimate Of Drug Likeness（Qed）
0.418