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
- 6814
- Core Entity Id
- 10754
- Source Entity Count
- 1
- Preferred Name
- 5alpha-o-(3'-dimethylamino-3'-phenylpropionyl)taxinine m
- Name En
- Pubchem Id
- 636626
- Smiles Canonical
- CC(=O)OC1CC(C(=C)C2C1(C(C(C3(C4(COC3(C(=O)CC4C2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)CC(C6=CC=CC=C6)N(C)C
- Molecular Formula
- C46H55NO15
- Molecular Weight
- 861.9380
- Inchikey
- OTDMUTOTRRFOKJ-DEDUXKHRSA-N
- Inchi
- InChI=1S/C46H55NO15/c1-25-34(62-37(53)21-33(47(8)9)30-16-12-10-13-17-30)22-36(58-26(2)48)45(24-56-42(54)31-18-14-11-15-19-31)38(25)39(59-27(3)49)32-20-35(52)44(7)46(55,43(32,6)23-57-44)41(61-29(5)51)40(45)60-28(4)50/h10-19,32-34,36,38-41,55H,1,20-24H2,2-9H3/t32-,33+,34-,36-,38-,39+,40-,41-,43-,44+,45+,46-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)C[C@H](C6=CC=CC=C6)N(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8664
- Num H Donors
- 1
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-alpha-O-(3'-Dimethylamino-3'-phenylpropionyl) taxinine M
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5alpha-o-(3'-dimethylamino-3'-phenylpropionyl)taxinine m
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5alpha-o-(3'-dimethylamino-3'-phenylpropionyl)taxinine m
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
5-alpha-O-(3'-Dimethylamino-3'-phenylpropionyl) taxinine M
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011428
Tcmid
6314
Pub Chem
636626
Etcm Ingredient
5-alpha-O-(3'-Dimethylamino-3'-phenylpropionyl) taxinine M
Itcmdb Generated
ITX-INGREDIENT-A777A15D8177
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C46H55NO15/c1-25-34(62-37(53)21-33(47(8)9)30-16-12-10-13-17-30)22-36(58-26(2)48)45(24-56-42(54)31-18-14-11-15-19-31)38(25)39(59-27(3)49)32-20-35(52)44(7)46(55,43(32,6)23-57-44)41(61-29(5)51)40(45)60-28(4)50/h10-19,32-34,36,38-41,55H,1,20-24H2,2-9H3/t32-,33+,34-,36-,38-,39+,40-,41-,43-,44+,45+,46-/m0/s1
Mol Wt
861.9380000000001
Mol Log P
3.866400000000004
In Ch Ikey
OTDMUTOTRRFOKJ-DEDUXKHRSA-N
Num Hdonors
1
Drug Likeness
0.183
Num Hacceptors
16
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H](C(=C)[C@@H]2[C@@]1([C@H]([C@@H]([C@@]3([C@]4(CO[C@@]3(C(=O)C[C@H]4[C@H]2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)C[C@H](C6=CC=CC=C6)N(C)C
Canonical Smiles
CC(=O)OC1CC(C(=C)C2C1(C(C(C3(C4(COC3(C(=O)CC4C2OC(=O)C)C)C)O)OC(=O)C)OC(=O)C)COC(=O)C5=CC=CC=C5)OC(=O)CC(C6=CC=CC=C6)N(C)C
Molecular Weight
861.360
Molecular Formula
C46H55NO15
Molecular Formula
C46H55NO15
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.822
Quantitative Estimate Of Drug Likeness（Qed）
0.183