Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 2Ingredient: 1Reference: 3Target: 5Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35340
- Core Entity Id
- 42469
- Source Entity Count
- 1
- Preferred Name
- Tomatidine
- Name En
- Pubchem Id
- 65576
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1
- Molecular Formula
- C27H45NO2
- Molecular Weight
- 415.6620
- Inchikey
- XYNPYHXGMWJBLV-VXPJTDKGSA-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-/m0/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
Tomatidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tomatidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tomatidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
西红柿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FAN QIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tomato
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3beta,5alpha,22beta,25S)-Spirosolan-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,5alpha,22beta,25S)-Spirosolan-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
5alpha-Tomatidan-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
5alpha-Tomatidan-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
77-59-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
77-59-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9629
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9629
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 201-040-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 201-040-3
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 226903
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 226903
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 27592
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 27592
Role
alias
Source
HERB_v2
Preferred
No
Name
Tomatidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tomatidin
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-2B73S48786
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-2B73S48786
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
西红柿FAN QIETomato(3beta,5alpha,22beta,25S)-Spirosolan-3-ol5alpha-Tomatidan-3beta-ol77-59-8CHEBI:9629EINECS 201-040-3NSC 226903NSC 27592TomatidinUNII-2B73S48786
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046526
Tcmid
21418
Pub Chem
65576
Tcmbank
TCMBANKIN036850
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-/m0/s1
Mol Wt
415.6620000000002
Mol Log P
5.366800000000005
In Ch Ikey
XYNPYHXGMWJBLV-VXPJTDKGSA-N
Tcm Name
西红柿
Tcm Name2
FAN QIE
Mol2 Path
/TCM_database/2007_3d_all/21434.mol2
Reference
658
Num Hdonors
2
Tcm Name En
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
Herb Alias Names
77-59-8Tomatidin5alpha-Tomatidan-3beta-ol(3beta,5alpha,22beta,25S)-Spirosolan-3-olEINECS 201-040-3NSC 27592NSC 226903CHEBI:9629UNII-2B73S48786
Molecular Weight
415.7 g/mol
Molecular Formula
C27H45NO2
Num Rotatable Bonds
0