Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 7Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22901
- Core Entity Id
- 28641
- Source Entity Count
- 1
- Preferred Name
- Isoramanone
- Name En
- Isoramanone
- Pubchem Id
- 5318637
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])[C@@]([H])(O[H])[C@@](C([H])([H])[H])([C@@]([H])(C(=O)C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]34O[H])C( [H])([H])[C@@]1([H])O[H]
- Molecular Formula
- C21H32O4
- Molecular Weight
- 348.4830
- Inchikey
- NWFNMRFBJUONKD-SIQHXTPISA-N
- Inchi
- InChI=1S/C21H32O4/c1-12(22)15-7-9-21(25)16-5-4-13-10-14(23)6-8-19(13,2)17(16)11-18(24)20(15,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15+,16?,17?,18+,19?,20?,21-/m0/s1
- Isomeric Smiles
- CC(=O)[C@H]1CC[C@]2(C1([C@@H](CC3C2CC=C4C3(CC[C@@H](C4)O)C)O)C)O
- Cas Id
- 4644-99-9
- Ob Score
- 39.9669
- Mol Logp
- 2.6010
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoramanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoramanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoramanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoramanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoramanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
福寿草;萝藦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FU SHOU CAO;LUO MO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Amur Adonis;Japanese Metaplexis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
福寿草;萝藦FU SHOU CAO;LUO MOAmur Adonis;Japanese Metaplexis
Cross References
Trusted external identifiers retained for this final record.
Cas
4644-99-9
Herb
HBIN031109
Npass
NPC57897
Tcmid
11640
Tcmsp
MOL003851
Sym Map
SMIT05863SMIT16076
Pub Chem
5318637
Tcmbank
TCMBANKIN050657
Etcm Ingredient
Isoramanone
Itcmdb Generated
ITX-INGREDIENT-714FA5EDA909ITX-INGREDIENT-E88A88F72340
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H32O4/c1-12(22)15-7-9-21(25)16-5-4-13-10-14(23)6-8-19(13,2)17(16)11-18(24)20(15,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15+,16?,17?,18+,19?,20?,21-/m0/s1
Mol Wt
348.4830000000001
Cas Id
4644-99-9
Smiles
C1([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])[C@@]([H])(O[H])[C@@](C([H])([H])[H])([C@@]([H])(C(=O)C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]34O[H])C(
[H])([H])[C@@]1([H])O[H]
Mol Log P
2.601000000000001
Version
v1,v2
In Ch Ikey
NWFNMRFBJUONKD-SIQHXTPISA-N
Ob Score
39.9668573139.967
Suppress
1
Tcm Name
福寿草;萝藦
Tcm Name2
FU SHOU CAO;LUO MO
Mol2 Path
/TCM_database/2003_3d_all/4507.mol2
Reference
6
Num Hdonors
3
Tcm Name En
Amur Adonis;Japanese Metaplexis
Drug Likeness
0.637
Num Hacceptors
4
Isomeric Smiles
CC(=O)[C@H]1CC[C@]2(C1([C@@H](CC3C2CC=C4C3(CC[C@@H](C4)O)C)O)C)O
Molecule Weight
348.53
Canonical Smiles
CC(=O)C1CCC2(C1(C(CC3C2CC=C4C3(CCC(C4)O)C)O)C)O
Molecular Weight
348.230
Molecule Formula
C21H32O4
Molecular Formula
C21H32O4
Molecular Formula
C21H32O4
Molecular Formula
C21H32O4
Num Rotatable Bonds
1
Link Ingredient Id
5863.0
Fda Maximum Daily Dose (Fdamdd)
0.964
Quantitative Estimate Of Drug Likeness（Qed）
0.637