Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 4Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32797
- Core Entity Id
- 39647
- Source Entity Count
- 1
- Preferred Name
- Schizonodiol
- Name En
- Pubchem Id
- 5321182
- Smiles Canonical
- CC1CC(=O)C(=CC1O)C(C)(C)O
- Molecular Formula
- C10H16O3
- Molecular Weight
- 184.2350
- Inchikey
- GTUFHYHOPUHIKF-QFSRMBNQSA-N
- Inchi
- InChI=1S/C10H16O3/c1-6-4-9(12)7(5-8(6)11)10(2,3)13/h5-6,8,11,13H,4H2,1-3H3/t6?,8-/m1/s1
- Isomeric Smiles
- CC1CC(=O)C(=C[C@H]1O)C(C)(C)O
- Cas Id
- 121693-13-8
- Ob Score
- 52.2396
- Mol Logp
- 0.6535
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Schizonodiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Schizonodiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Schizonodiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Schizonodiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
schizonodiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT0A0
Role
alias
Source
TCMBank
Preferred
No
Name
Schizonodiol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-methylcyclohex-2-en-1-oneAC1NT0A0
Cross References
Trusted external identifiers retained for this final record.
Cas
121693-13-8
Herb
HBIN043379
Npass
NPC936
Tcmid
19493
Tcmsp
MOL011854
Sym Map
SMIT01611SMIT12701
Tcm Id
118123878
Pub Chem
5321182
Tcmbank
TCMBANKIN019367
Etcm Ingredient
Schizonodiol
Itcmdb Generated
ITX-INGREDIENT-30441C50522B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H16O3/c1-6-4-9(12)7(5-8(6)11)10(2,3)13/h5-6,8,11,13H,4H2,1-3H3/t6?,8-/m1/s1
Mol Wt
184.235
Cas Id
121693-13-8
Smiles
CC1CC(=O)C(=CC1O)C(C)(C)O
Mol Log P
0.6535
Version
v1,v2
In Ch Ikey
GTUFHYHOPUHIKF-QFSRMBNQSA-N
Ob Score
52.2396189
Suppress
1
Num Hdonors
2
Drug Likeness
0.629
Num Hacceptors
3
Isomeric Smiles
CC1CC(=O)C(=C[C@H]1O)C(C)(C)O
Molecule Weight
184.235|184.26
Canonical Smiles
CC1CC(=O)C(=CC1O)C(C)(C)O
Molecular Weight
184.110
Molecular Weight
184.23
Molecule Formula
C10H16O3
Molecular Formula
C10H16O3
Molecular Formula
C10H16O3
Molecular Formula
C10H16O3
Num Rotatable Bonds
1
Link Ingredient Id
1611.0
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.660