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
- 4031
- Core Entity Id
- 7667
- Source Entity Count
- 1
- Preferred Name
- 3beta-acetoxy-21alpha,22alpha-epoxytaraxastan-20alpha-ol
- Name En
- Pubchem Id
- 21606542
- Smiles Canonical
- CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C6C1(O6)C)O)C)C)C)(C)C)OC(=O)C)C
- Molecular Formula
- C32H52O4
- Molecular Weight
- 500.7640
- Inchikey
- LGUFRNVPYARPAL-SLBKIKPBSA-N
- Inchi
- InChI=1S/C32H52O4/c1-18-24-20-10-11-22-28(5)14-13-23(35-19(2)33)27(3,4)21(28)12-15-31(22,8)30(20,7)17-16-29(24,6)25(34)26-32(18,9)36-26/h18,20-26,34H,10-17H2,1-9H3/t18-,20+,21-,22+,23-,24+,25-,26+,28-,29+,30+,31+,32-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2([C@H]([C@@H]6[C@]1(O6)C)O)C)C)C)(C)C)OC(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.7776
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-beta-Acetoxy-21-alpha,22-alpha-epoxytaraxastan-20-alpha-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta-acetoxy-21alpha,22alpha-epoxytaraxastan-20alpha-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta-acetoxy-21alpha,22alpha-epoxytaraxastan-20alpha-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3-beta-Acetoxy-21-alpha,22-alpha-epoxytaraxastan-20-alpha-ol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008141
Npass
NPC43008
Tcmid
189
Pub Chem
21606542
Etcm Ingredient
3-beta-Acetoxy-21-alpha,22-alpha-epoxytaraxastan-20-alpha-ol
Itcmdb Generated
ITX-INGREDIENT-5E39622D55D8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H52O4/c1-18-24-20-10-11-22-28(5)14-13-23(35-19(2)33)27(3,4)21(28)12-15-31(22,8)30(20,7)17-16-29(24,6)25(34)26-32(18,9)36-26/h18,20-26,34H,10-17H2,1-9H3/t18-,20+,21-,22+,23-,24+,25-,26+,28-,29+,30+,31+,32-/m0/s1
Mol Wt
500.7640000000003
Mol Log P
6.777600000000009
In Ch Ikey
LGUFRNVPYARPAL-SLBKIKPBSA-N
Num Hdonors
1
Drug Likeness
0.318
Num Hacceptors
4
Isomeric Smiles
C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2([C@H]([C@@H]6[C@]1(O6)C)O)C)C)C)(C)C)OC(=O)C)C
Canonical Smiles
CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C6C1(O6)C)O)C)C)C)(C)C)OC(=O)C)C
Molecular Weight
500.390
Molecular Formula
C32H52O4
Molecular Formula
C32H52O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.513
Quantitative Estimate Of Drug Likeness（Qed）
0.318