Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 5Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8316
- Core Entity Id
- 12413
- Source Entity Count
- 1
- Preferred Name
- 7-demethoxytylophorine
- Name En
- Pubchem Id
- 639288
- Smiles Canonical
- COC1=CC2=C(C=C1)C3=C(CC4CCCN4C3)C5=CC(=C(C=C52)OC)OC
- Molecular Formula
- C23H25NO3
- Molecular Weight
- 363.4570
- Inchikey
- NCVWJDISIZHFQS-CQSZACIVSA-N
- Inchi
- InChI=1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)20-12-23(27-3)22(26-2)11-19(20)17-9-14-5-4-8-24(14)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-/m1/s1
- Isomeric Smiles
- COC1=CC2=C(C=C1)C3=C(C[C@H]4CCCN4C3)C5=CC(=C(C=C52)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.5393
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Demethoxytylophorine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7-Demethoxytylophorine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-Demethoxytylophorine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-demethoxytylophorine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-demethoxytylophorine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-demethoxytylophorine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+/-)-Antofine
Role
alias
Source
SymMap_v2
Preferred
No
Name
(+/-)-Antofine
Role
alias
Source
TCMBank
Preferred
No
Name
(13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
Role
alias
Source
HERB_v2
Preferred
No
Name
(13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-antofine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-antofine
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
Role
alias
Source
SymMap_v2
Preferred
No
Name
2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
Role
alias
Source
TCMBank
Preferred
No
Name
32671-82-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
32671-82-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSUCS
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSUCS
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL228286
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL228286
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL244969
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL244969
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL13222735
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL13222735
Role
alias
Source
TCMBank
Preferred
No
Name
Tylophorine B
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tylophorine B
Role
alias
Source
TCMBank
Preferred
No
Name
antofine
Role
alias
Source
HERB_v2
Preferred
No
Name
antofine
Role
alias
Source
itcmdb_public
Preferred
No
Name
dibenzo[f,h]pyrrolo[1,2-b]isoquinoline, 9,11,12,13,13a,14-hexahydro-2,3,6-trimethoxy-, (13aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
dibenzo[f,h]pyrrolo[1,2-b]isoquinoline, 9,11,12,13,13a,14-hexahydro-2,3,6-trimethoxy-, (13aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+/-)-Antofine(13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine(R)-antofine2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine32671-82-2AC1NSUCSCHEMBL228286CHEMBL244969SCHEMBL13222735Tylophorine Bantofinedibenzo[f,h]pyrrolo[1,2-b]isoquinoline, 9,11,12,13,13a,14-hexahydro-2,3,6-trimethoxy-, (13aR)-
Cross References
Trusted external identifiers retained for this final record.
Hit
C0361
Herb
HBIN013155
Npass
NPC95075
Tcmid
5054
Sym Map
SMIT14978
Pub Chem
639288
Tcmbank
TCMBANKIN040188
Etcm Ingredient
7-Demethoxytylophorine
Itcmdb Generated
ITX-INGREDIENT-3F6992E89428
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C23H25NO3/c1-25-15-6-7-16-18(10-15)20-12-23(27-3)22(26-2)11-19(20)17-9-14-5-4-8-24(14)13-21(16)17/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3/t14-/m1/s1
Mol Wt
363.4570000000001
Smiles
COC1=CC2=C(C=C1)C3=C(CC4CCCN4C3)C5=CC(=C(C=C52)OC)OC
Mol Log P
4.539300000000004
Version
v1,v2
In Ch Ikey
NCVWJDISIZHFQS-CQSZACIVSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/05055.mol2
Reference
2206, 5342
Num Hdonors
0
Drug Likeness
0.639
Num Hacceptors
4
Isomeric Smiles
COC1=CC2=C(C=C1)C3=C(C[C@H]4CCCN4C3)C5=CC(=C(C=C52)OC)OC
Canonical Smiles
COC1=CC2=C(C=C1)C3=C(CC4CCCN4C3)C5=CC(=C(C=C52)OC)OC
Herb Alias Names
antofine(-)-antofine32671-82-2(13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizinedibenzo[f,h]pyrrolo[1,2-b]isoquinoline, 9,11,12,13,13a,14-hexahydro-2,3,6-trimethoxy-, (13aR)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinoline(R)-antofine(R)-(-)-antofineCHEMBL228286
Molecular Weight
363.180
Molecular Weight
363.4 g/mol
Molecule Formula
C23H25NO3
Molecular Formula
C23H25NO3
Molecular Formula
C23H25NO3
Molecular Formula
C23H25NO3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.853
Quantitative Estimate Of Drug Likeness（Qed）
0.639