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
- 35339
- Core Entity Id
- 42468
- Source Entity Count
- 1
- Preferred Name
- Tomatidiene
- Name En
- Pubchem Id
- 124928690
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]2(N([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H ])[H])O3)[C@]3([H])C4([H])[H])[C@@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@]6([H])C([H])([H])[C@]1(O[H])[H]
- Molecular Formula
- C27H45NO2
- Molecular Weight
- 415.6620
- Inchikey
- XYNPYHXGMWJBLV-LYTFDTMDSA-N
- Inchi
- InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17+,18+,19-,20-,21-,22-,23-,24+,25+,26+,27-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@H](O2)C[C@H]4[C@@]3(CC[C@@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@H](C6)O)C)C)C)NC1
- Cas Id
- Ob Score
- Mol Logp
- 5.3668
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tomatidiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tomatidiene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tomatidiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tomatidiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
矮茄; 西红柿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AI QIE; FAN QIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dwarf Nightshade*; Tomato
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
矮茄; 西红柿AI QIE; FAN QIEDwarf Nightshade*; Tomato
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046525
Tcmid
32077
Pub Chem
124928690
Tcmbank
TCMBANKIN057436
Etcm Ingredient
Tomatidiene
Itcmdb Generated
ITX-INGREDIENT-00A8905F6DC2ITX-INGREDIENT-B4EAA8199EFA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17+,18+,19-,20-,21-,22-,23-,24+,25+,26+,27-/m1/s1
Mol Wt
415.6620000000002
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]2(N([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C2([H
])[H])O3)[C@]3([H])C4([H])[H])[C@@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@]6([H])C([H])([H])[C@]1(O[H])[H]
Mol Log P
5.366800000000005
In Ch Ikey
XYNPYHXGMWJBLV-LYTFDTMDSA-N
Tcm Name
矮茄; 西红柿
Tcm Name2
AI QIE; FAN QIE
Mol2 Path
/TCM_database/2003_3d_all/8453.mol2
Reference
658
Num Hdonors
2
Tcm Name En
Dwarf Nightshade*; Tomato
Drug Likeness
0.559
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@H](O2)C[C@H]4[C@@]3(CC[C@@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@H](C6)O)C)C)C)NC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1
Molecular Weight
415.350
Molecular Formula
C27H45NO2
Molecular Formula
C27H45NO2
Molecular Formula
C27H45NO2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.934
Quantitative Estimate Of Drug Likeness（Qed）
0.559