Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35054
- Core Entity Id
- 42149
- Source Entity Count
- 1
- Preferred Name
- Thalfoetidine
- Name En
- Pubchem Id
- 101624073
- Smiles Canonical
- CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC
- Molecular Formula
- C38H42N2O7
- Molecular Weight
- 638.7610
- Inchikey
- QYHUSPGGFPFYMH-VMPREFPWSA-N
- Inchi
- InChI=1S/C38H42N2O7/c1-39-16-14-26-27-21-33(43-4)36(44-5)35(26)47-38-34-24(20-32(42-3)37(38)45-6)13-15-40(2)29(34)18-23-9-12-30(41)31(19-23)46-25-10-7-22(8-11-25)17-28(27)39/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC
- Cas Id
- 16687-93-7
- Ob Score
- 8.2718
- Mol Logp
- 6.8680
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thalfoetidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thalfoetidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thalfoetidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thalfoetidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
thalfoetidine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Cas
16687-93-7
Herb
HBIN046161
Tcmid
21220
Tcmsp
MOL008803
Sym Map
SMIT10026
Tcm Id
20732
Pub Chem
101624073
Tcmbank
TCMBANKIN000623
Etcm Ingredient
Thalfoetidine
Itcmdb Generated
ITX-INGREDIENT-8B0A93C8751E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C38H42N2O7/c1-39-16-14-26-27-21-33(43-4)36(44-5)35(26)47-38-34-24(20-32(42-3)37(38)45-6)13-15-40(2)29(34)18-23-9-12-30(41)31(19-23)46-25-10-7-22(8-11-25)17-28(27)39/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1
Mol Wt
638.7610000000004
Cas Id
16687-93-7
Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC
Mol Log P
6.86800000000001
Version
v1,v2
In Ch Ikey
QYHUSPGGFPFYMH-VMPREFPWSA-N
Ob Score
8.2718376128.2718388.272
Suppress
0
Num Hdonors
1
Drug Likeness
0.258
Num Hacceptors
9
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC
Molecule Weight
638.82
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC
Molecular Weight
638.300
Molecular Weight
638.75
Molecular Formula
C38H42N2O7
Molecular Formula
C38H42N2O7
Molecular Formula
C38H42N2O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.961
Quantitative Estimate Of Drug Likeness（Qed）
0.258