Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35338
- Core Entity Id
- 42467
- Source Entity Count
- 1
- Preferred Name
- Tomatidenol
- Name En
- Pubchem Id
- 12442871
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1
- Molecular Formula
- C27H43NO2
- Molecular Weight
- 413.6460
- Inchikey
- KWVISVAMQJWJSZ-INULWVDGSA-N
- Inchi
- InChI=1S/C27H43NO2/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/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17-,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=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1
- Cas Id
- 546-40-7
- Ob Score
- 10.6839
- Mol Logp
- 5.2869
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tomatidenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tomatidenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tomatidenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tomatidenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
tomatidenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-TOMATIDENOL
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-TOMATIDENOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3.BETA.,22.BETA.,25S)-SPIROSOL-5-EN-3-OL
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3.BETA.,22.BETA.,25S)-SPIROSOL-5-EN-3-OL
Role
alias
Source
HERB_v2
Preferred
No
Name
.DELTA.5-TOMATIDEN-3.BETA.-OL
Role
alias
Source
HERB_v2
Preferred
No
Name
.DELTA.5-TOMATIDEN-3.BETA.-OL
Role
alias
Source
itcmdb_public
Preferred
No
Name
G2T23B7YZV
Role
alias
Source
itcmdb_public
Preferred
No
Name
G2T23B7YZV
Role
alias
Source
HERB_v2
Preferred
No
Name
SOLA-DULCAMARIDINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
SOLA-DULCAMARIDINE
Role
alias
Source
HERB_v2
Preferred
No
Name
SPIROSOL-5-EN-3-OL, (3.BETA.,22.BETA.,25S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
SPIROSOL-5-EN-3-OL, (3.BETA.,22.BETA.,25S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
TOMATID-5-EN-3.BETA.-OL
Role
alias
Source
itcmdb_public
Preferred
No
Name
TOMATID-5-EN-3.BETA.-OL
Role
alias
Source
HERB_v2
Preferred
No
Name
dehydrotomatidine
Role
alias
Source
HERB_v2
Preferred
No
Name
dehydrotomatidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
solassodine
Role
alias
Source
HERB_v2
Preferred
No
Name
solassodine
Role
alias
Source
itcmdb_public
Preferred
No
Name
tomatide-nol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-TOMATIDENOL(3.BETA.,22.BETA.,25S)-SPIROSOL-5-EN-3-OL.DELTA.5-TOMATIDEN-3.BETA.-OLG2T23B7YZVSOLA-DULCAMARIDINESPIROSOL-5-EN-3-OL, (3.BETA.,22.BETA.,25S)-TOMATID-5-EN-3.BETA.-OLdehydrotomatidinesolassodinetomatide-nol
Cross References
Trusted external identifiers retained for this final record.
Cas
546-40-7
Herb
HBIN046524
Tcmid
21417
Tcmsp
MOL006857
Sym Map
SMIT00663
Tcm Id
469
Pub Chem
1244287191871142
Tcmbank
TCMBANKIN013609
Etcm Ingredient
Tomatidenol
Itcmdb Generated
ITX-INGREDIENT-24A181B4D2ED
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H43NO2/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/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
Mol Wt
413.6460000000002
Cas Id
546-40-7
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1
Mol Log P
5.286900000000005
Version
v1,v2
In Ch Ikey
KWVISVAMQJWJSZ-INULWVDGSA-N
Ob Score
10.6839045710.68390510.684
Suppress
0
Num Hdonors
2
Drug Likeness
0.53
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=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1
Molecule Weight
413.71
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1
Herb Alias Names
dehydrotomatidineSOLA-DULCAMARIDINE(-)-TOMATIDENOLTOMATID-5-EN-3.BETA.-OL.DELTA.5-TOMATIDEN-3.BETA.-OLsolassodineG2T23B7YZV(3.BETA.,22.BETA.,25S)-SPIROSOL-5-EN-3-OLSPIROSOL-5-EN-3-OL, (3.BETA.,22.BETA.,25S)-
Molecular Weight
413.330
Molecular Weight
413.64
Molecule Formula
C27H43NO2
Molecular Formula
C27H43NO2
Molecular Formula
C27H43NO2
Molecular Formula
C27H43NO2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.947
Quantitative Estimate Of Drug Likeness（Qed）
0.530