IngredientID 1491
2alpha,3alpha,19alpha-trihydroxy-24-norurs-4(23),12-dien-28-oicacid
C29H44O5
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1491
- Core Entity Id
- 4847
- Source Entity Count
- 1
- Preferred Name
- 2alpha,3alpha,19alpha-trihydroxy-24-norurs-4(23),12-dien-28-oicacid
- Name En
- Pubchem Id
- 101844542
- Smiles Canonical
- CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5=C)O)O)C)C)C(=O)O)C
- Molecular Formula
- C29H44O5
- Molecular Weight
- 472.6660
- Inchikey
- XOUYZDRPADCJBZ-MRFSFDAKSA-N
- Inchi
- InChI=1S/C29H44O5/c1-16-17-9-10-27(5)21(26(17,4)14-20(30)23(16)32)8-7-18-19-13-25(2,3)11-12-29(19,24(33)34)22(31)15-28(18,27)6/h7,17,19-23,30-32H,1,8-15H2,2-6H3,(H,33,34)/t17-,19-,20+,21+,22+,23-,26-,27+,28+,29+/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@H]3C(=C)[C@@H]([C@@H](C[C@@]3([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.7052
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2alpha,3alpha,19alpha-trihydroxy-24-norurs-4(23),12-dien-28-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2alpha,3alpha,19alpha-trihydroxy-24-norurs-4(23),12-dien-28-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005167
Npass
NPC299985
Tcmid
21801
Pub Chem
101844542
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H44O5/c1-16-17-9-10-27(5)21(26(17,4)14-20(30)23(16)32)8-7-18-19-13-25(2,3)11-12-29(19,24(33)34)22(31)15-28(18,27)6/h7,17,19-23,30-32H,1,8-15H2,2-6H3,(H,33,34)/t17-,19-,20+,21+,22+,23-,26-,27+,28+,29+/m0/s1
Mol Wt
472.6660000000003
Mol Log P
4.705200000000007
In Ch Ikey
XOUYZDRPADCJBZ-MRFSFDAKSA-N
Num Hdonors
4
Drug Likeness
0.415
Num Hacceptors
4
Isomeric Smiles
C[C@@]12CC[C@H]3C(=C)[C@@H]([C@@H](C[C@@]3([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)O)O
Canonical Smiles
CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5=C)O)O)C)C)C(=O)O)C
Molecular Formula
C29H44O5
Num Rotatable Bonds
1