Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19094
- Core Entity Id
- 24403
- Source Entity Count
- 1
- Preferred Name
- Faradiol alpha-epoxide
- Name En
- Pubchem Id
- 101121171
- Smiles Canonical
- CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC6C1(O6)C)C)O)C)C)(C)C)O)C
- Molecular Formula
- C30H50O3
- Molecular Weight
- 458.7270
- Inchikey
- ZHBSMFWWAZGXHE-UGLZXPMPSA-N
- Inchi
- InChI=1S/C30H50O3/c1-17-24-18-9-10-20-26(4)13-12-21(31)25(2,3)19(26)11-14-28(20,6)29(18,7)15-22(32)27(24,5)16-23-30(17,8)33-23/h17-24,31-32H,9-16H2,1-8H3/t17-,18?,19?,20?,21-,22-,23+,24?,26-,27+,28+,29+,30-/m0/s1
- Isomeric Smiles
- C[C@H]1C2C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(C[C@@H]([C@]2(C[C@@H]6[C@]1(O6)C)C)O)C)C)(C)C)O)C
- Cas Id
- Ob Score
- 24.8068
- Mol Logp
- 6.2068
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Faradiol Alpha-Epoxide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Faradiol Alpha-Epoxide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Faradiol alpha-epoxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Faradiol alpha-epoxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Faradiol alpha-epoxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Faradiol alpha-epoxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ursane-3,16-diol, 20,21-epoxy-, (3.beta.,5xi,9xi,13xi,16.beta.,18xi,19.alpha.,20.beta.,21.alpha.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ursane-3,16-diol, 20,21-epoxy-, (3.beta.,5xi,9xi,13xi,16.beta.,18xi,19.alpha.,20.beta.,21.alpha.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
faradiol alpha-epoxide
Role
alias
Source
TCMBank
Preferred
No
Name
octamethyl[?]diol
Role
alias
Source
HERB_v2
Preferred
No
Name
octamethyl[?]diol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Ursane-3,16-diol, 20,21-epoxy-, (3.beta.,5xi,9xi,13xi,16.beta.,18xi,19.alpha.,20.beta.,21.alpha.)-octamethyl[?]diol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026361
Tcmsp
MOL011810
Sym Map
SMIT12662
Tcm Id
1059610597
Pub Chem
1011211715270606
Tcmbank
TCMBANKIN006184
Etcm Ingredient
Faradiol alpha-epoxide
Itcmdb Generated
ITX-INGREDIENT-E9413D8E3095
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H50O3/c1-17-24-18-9-10-20-26(4)13-12-21(31)25(2,3)19(26)11-14-28(20,6)29(18,7)15-22(32)27(24,5)16-23-30(17,8)33-23/h17-24,31-32H,9-16H2,1-8H3/t17-,18?,19?,20?,21-,22-,23+,24?,26-,27+,28+,29+,30-/m0/s1
Mol Wt
458.7270000000003
Smiles
CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC6C1(O6)C)C)O)C)C)(C)C)O)C
Mol Log P
6.206800000000009
Version
v1,v2
In Ch Ikey
ZHBSMFWWAZGXHE-UGLZXPMPSA-N
Ob Score
24.80675724.8067574324.807
Suppress
0
Num Hdonors
2
Drug Likeness
0.425
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(C[C@@H]6[C@]1(O6)C)C)O)C)C)(C)C)O)C
Molecule Weight
458.8
Canonical Smiles
CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC6C1(O6)C)C)O)C)C)(C)C)O)C
Herb Alias Names
octamethyl[?]diolUrsane-3,16-diol, 20,21-epoxy-, (3.beta.,5xi,9xi,13xi,16.beta.,18xi,19.alpha.,20.beta.,21.alpha.)-
Molecular Weight
458.380
Molecular Weight
458.7 g/mol
Molecular Formula
C30H50O3
Molecular Formula
C30H50O3
Molecular Formula
C30H50O3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.955
Quantitative Estimate Of Drug Likeness（Qed）
0.425