Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34528
- Core Entity Id
- 41573
- Source Entity Count
- 1
- Preferred Name
- Taraxaster-20-en-3beta,16alpha-diol-3-acetate
- Name En
- Pubchem Id
- 5321625
- Smiles Canonical
- CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC=C1C)C)O)C)C)(C)C)OC(=O)C)C
- Molecular Formula
- C32H52O3
- Molecular Weight
- 484.7650
- Inchikey
- GMELUAHILTZQRF-RRSRZDTHSA-N
- Inchi
- InChI=1S/C32H52O3/c1-19-12-15-30(7)25(34)18-32(9)22(27(30)20(19)2)10-11-24-29(6)16-14-26(35-21(3)33)28(4,5)23(29)13-17-31(24,32)8/h12,20,22-27,34H,10-11,13-18H2,1-9H3/t20-,22?,23?,24?,25-,26+,27?,29+,30-,31-,32-/m1/s1
- Isomeric Smiles
- C[C@H]1C2C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(C[C@H]([C@]2(CC=C1C)C)O)C)C)(C)C)OC(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.5664
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Taraxaster-20-en-3beta,16alpha-diol-3-acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taraxaster-20-en-3beta,16alpha-diol-3-acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045527
Tcmid
20687
Pub Chem
5321625
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H52O3/c1-19-12-15-30(7)25(34)18-32(9)22(27(30)20(19)2)10-11-24-29(6)16-14-26(35-21(3)33)28(4,5)23(29)13-17-31(24,32)8/h12,20,22-27,34H,10-11,13-18H2,1-9H3/t20-,22?,23?,24?,25-,26+,27?,29+,30-,31-,32-/m1/s1
Mol Wt
484.7650000000003
Mol Log P
7.56640000000001
In Ch Ikey
GMELUAHILTZQRF-RRSRZDTHSA-N
Num Hdonors
1
Drug Likeness
0.308
Num Hacceptors
3
Isomeric Smiles
C[C@H]1C2C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(C[C@H]([C@]2(CC=C1C)C)O)C)C)(C)C)OC(=O)C)C
Canonical Smiles
CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC=C1C)C)O)C)C)(C)C)OC(=O)C)C
Molecular Formula
C32H52O3
Num Rotatable Bonds
1