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
- 4019
- Core Entity Id
- 7654
- Source Entity Count
- 1
- Preferred Name
- 3beta-acetoxy-12beta,13beta-epoxy-11alpha-hydroperoxy-ursane
- Name En
- Pubchem Id
- 10673435
- Smiles Canonical
- CC1CCC2(CCC3(C4(CCC5C(C(CCC5(C4C(C6C3(C2C1C)O6)OO)C)OC(=O)C)(C)C)C)C)C
- Molecular Formula
- C32H52O5
- Molecular Weight
- 516.7630
- Inchikey
- MTHXIZRKFSBBNW-PHPDFNEXSA-N
- Inchi
- InChI=1S/C32H52O5/c1-18-10-13-28(6)16-17-31(9)30(8)15-11-21-27(4,5)22(35-20(3)33)12-14-29(21,7)25(30)23(37-34)26-32(31,36-26)24(28)19(18)2/h18-19,21-26,34H,10-17H2,1-9H3/t18-,19+,21+,22+,23+,24-,25-,26-,28-,29+,30-,31+,32-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@]3([C@@]4(CC[C@@H]5[C@@]([C@H]4[C@@H]([C@@H]6[C@@]3([C@@H]2[C@H]1C)O6)OO)(CC[C@@H](C5(C)C)OC(=O)C)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.2749
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.1810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-beta-Acetoxy-12-beta,13-beta-epoxy-11-alpha-hydroperoxyursane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta-acetoxy-12beta,13beta-epoxy-11alpha-hydroperoxy-ursane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta-acetoxy-12beta,13beta-epoxy-11alpha-hydroperoxy-ursane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3-beta-Acetoxy-12-beta,13-beta-epoxy-11-alpha-hydroperoxyursane
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008128
Tcmid
183
Pub Chem
10673435
Etcm Ingredient
3-beta-Acetoxy-12-beta,13-beta-epoxy-11-alpha-hydroperoxyursane
Itcmdb Generated
ITX-INGREDIENT-0FB823010B7F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H52O5/c1-18-10-13-28(6)16-17-31(9)30(8)15-11-21-27(4,5)22(35-20(3)33)12-14-29(21,7)25(30)23(37-34)26-32(31,36-26)24(28)19(18)2/h18-19,21-26,34H,10-17H2,1-9H3/t18-,19+,21+,22+,23+,24-,25-,26-,28-,29+,30-,31+,32-/m1/s1
Mol Wt
516.7630000000004
Mol Log P
7.274900000000009
In Ch Ikey
MTHXIZRKFSBBNW-PHPDFNEXSA-N
Num Hdonors
1
Drug Likeness
0.181
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@]3([C@@]4(CC[C@@H]5[C@@]([C@H]4[C@@H]([C@@H]6[C@@]3([C@@H]2[C@H]1C)O6)OO)(CC[C@@H](C5(C)C)OC(=O)C)C)C)C)C
Canonical Smiles
CC1CCC2(CCC3(C4(CCC5C(C(CCC5(C4C(C6C3(C2C1C)O6)OO)C)OC(=O)C)(C)C)C)C)C
Molecular Weight
516.380
Molecular Formula
C32H52O5
Molecular Formula
C32H52O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.188
Quantitative Estimate Of Drug Likeness（Qed）
0.181