Relationship Network
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18566
- Core Entity Id
- 23813
- Source Entity Count
- 1
- Preferred Name
- Erythrophlamine
- Name En
- Pubchem Id
- 72941436
- Smiles Canonical
- CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCC(C(C3CC2=O)(C)C(=O)OC)O)C
- Molecular Formula
- C25H39NO6
- Molecular Weight
- 449.5880
- Inchikey
- COOVABWZUIWIFI-ARWJVGBNSA-N
- Inchi
- InChI=1S/C25H39NO6/c1-15-16(13-21(29)32-12-11-26(4)5)7-8-17-22(15)18(27)14-19-24(17,2)10-9-20(28)25(19,3)23(30)31-6/h13,15,17,19-20,22,28H,7-12,14H2,1-6H3/b16-13+/t15-,17-,19+,20-,22-,24+,25+/m0/s1
- Isomeric Smiles
- C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H]([C@]([C@@H]3CC2=O)(C)C(=O)OC)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.6092
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Erythrophlamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Erythrophlamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Erythrophlamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
erythrophlamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Erythrophlamine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Erythrophlamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R-(1alpha,2alpha,4aalpha,4bbeta,7E,8beta,8aalpha,10abeta))-7-(2-(2-(Dimethylamino)ethoxy)-2-oxoethylidene)tetradecahydro-2-hydroxy-1,4a,8-trimethyl-9-oxo-1-phenanthrenecarboxylic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R-(1alpha,2alpha,4aalpha,4bbeta,7E,8beta,8aalpha,10abeta))-7-(2-(2-(Dimethylamino)ethoxy)-2-oxoethylidene)tetradecahydro-2-hydroxy-1,4a,8-trimethyl-9-oxo-1-phenanthrenecarboxylic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
511-00-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
511-00-2
Role
alias
Source
HERB_v2
Preferred
No
Name
521Q1FW81J
Role
alias
Source
HERB_v2
Preferred
No
Name
521Q1FW81J
Role
alias
Source
itcmdb_public
Preferred
No
Name
Erythrophlamine [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Erythrophlamine [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-521Q1FW81J
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-521Q1FW81J
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1R,2S,4aR,4bS,7E,8R,8aS,10aR)-7-(2-(2-(dimethylamino)ethoxy)-2-oxoethylidene)-2-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1R,2S,4aR,4bS,7E,8R,8aS,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-2-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Erythrophlamine(1R-(1alpha,2alpha,4aalpha,4bbeta,7E,8beta,8aalpha,10abeta))-7-(2-(2-(Dimethylamino)ethoxy)-2-oxoethylidene)tetradecahydro-2-hydroxy-1,4a,8-trimethyl-9-oxo-1-phenanthrenecarboxylic acid methyl ester511-00-2521Q1FW81JErythrophlamine [MI]UNII-521Q1FW81Jmethyl (1R,2S,4aR,4bS,7E,8R,8aS,10aR)-7-(2-(2-(dimethylamino)ethoxy)-2-oxoethylidene)-2-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylatemethyl (1R,2S,4aR,4bS,7E,8R,8aS,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-2-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025723
Tcmid
7341
Tcm Id
225704511
Pub Chem
72941436
Tcmbank
TCMBANKIN012907
Etcm Ingredient
Erythrophlamine
Itcmdb Generated
ITX-INGREDIENT-84FC0CCFC442
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H39NO6/c1-15-16(13-21(29)32-12-11-26(4)5)7-8-17-22(15)18(27)14-19-24(17,2)10-9-20(28)25(19,3)23(30)31-6/h13,15,17,19-20,22,28H,7-12,14H2,1-6H3/b16-13+/t15-,17-,19+,20-,22-,24+,25+/m0/s1
Mol Wt
449.5880000000002
Smiles
CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCC(C(C3CC2=O)(C)C(=O)OC)O)C
Mol Log P
2.609200000000001
In Ch Ikey
COOVABWZUIWIFI-ARWJVGBNSA-N
Num Hdonors
1
Drug Likeness
0.509
Num Hacceptors
7
Isomeric Smiles
C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H]([C@]([C@@H]3CC2=O)(C)C(=O)OC)O)C
Canonical Smiles
CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCC(C(C3CC2=O)(C)C(=O)OC)O)C
Herb Alias Names
(-)-ErythrophlamineErythrophlamine [MI]UNII-521Q1FW81J521Q1FW81J511-00-2(1R-(1alpha,2alpha,4aalpha,4bbeta,7E,8beta,8aalpha,10abeta))-7-(2-(2-(Dimethylamino)ethoxy)-2-oxoethylidene)tetradecahydro-2-hydroxy-1,4a,8-trimethyl-9-oxo-1-phenanthrenecarboxylic acid methyl ester(1R-(1.ALPHA.,2.ALPHA.,4A.ALPHA.,4B.BETA.,7E,8.BETA.,8A.ALPHA.,10A.BETA.))-7-(2-(2-(DIMETHYLAMINO)ETHOXY)-2-OXOETHYLIDENE)TETRADECAHYDRO-2-HYDROXY-1,4A,8-TRIMETHYL-9-OXO-1-PHENANTHRENECARBOXYLIC ACID METHYL ESTERmethyl (1R,2S,4aR,4bS,7E,8R,8aS,10aR)-7-(2-(2-(dimethylamino)ethoxy)-2-oxoethylidene)-2-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylatemethyl (1R,2S,4aR,4bS,7E,8R,8aS,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-2-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
Molecular Weight
449.280
Molecular Weight
449.6 g/mol
Molecular Formula
C25H39NO6
Molecular Formula
C25H39NO6
Molecular Formula
C25H39NO6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.821
Quantitative Estimate Of Drug Likeness（Qed）
0.492