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
- 9971
- Core Entity Id
- 14250
- Source Entity Count
- 1
- Preferred Name
- Alangicine
- Name En
- Pubchem Id
- 442158
- Smiles Canonical
- CCC1CN2CCC3=C(C(=C(C=C3C2CC1CC4=NCCC5=CC(=C(C=C54)OC)O)OC)OC)O
- Molecular Formula
- C28H36N2O5
- Molecular Weight
- 480.6050
- Inchikey
- RVJBPTBCDSPZDC-CEXJFXJFSA-N
- Inchi
- InChI=1S/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3/t16-,18-,23-/m0/s1
- Isomeric Smiles
- CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CC4=NCCC5=CC(=C(C=C54)OC)O)OC)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5044
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alangicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alangicine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alangicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alangicine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
安哥拉八角枫
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AN GE LA BA JIAO FENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Angola Alangium*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3R,11bS)-3-ethyl-2-(6-hydroxy-7-methoxy-3,4-dihydroisoquinolin-1-ylmethyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-8-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,11bS)-3-ethyl-2-(6-hydroxy-7-methoxy-3,4-dihydroisoquinolin-1-ylmethyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-8-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,11bS)-3-ethyl-2-[(6-hydroxy-7-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,11bS)-3-ethyl-2-[(6-hydroxy-7-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
16531-04-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
16531-04-7
Role
alias
Source
HERB_v2
Preferred
No
Name
7',10,11-trimethoxy-1',2'-didehydroemetan-6',9-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7',10,11-trimethoxy-1',2'-didehydroemetan-6',9-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
C09327
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09327
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2535
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2535
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40420086
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40420086
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105711
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105711
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
安哥拉八角枫AN GE LA BA JIAO FENGAngola Alangium*(2R,3R,11bS)-3-ethyl-2-(6-hydroxy-7-methoxy-3,4-dihydroisoquinolin-1-ylmethyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-8-ol(2R,3R,11bS)-3-ethyl-2-[(6-hydroxy-7-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol16531-04-77',10,11-trimethoxy-1',2'-didehydroemetan-6',9-diolC09327CHEBI:2535DTXSID40420086Q27105711
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015031
Tcmid
829
Pub Chem
442158
Tcmbank
TCMBANKIN041725
Etcm Ingredient
Alangicine
Itcmdb Generated
ITX-INGREDIENT-C2EBE75C7F75
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3/t16-,18-,23-/m0/s1
Mol Wt
480.6050000000003
Mol Log P
4.504400000000006
In Ch Ikey
RVJBPTBCDSPZDC-CEXJFXJFSA-N
Tcm Name
安哥拉八角枫
Tcm Name2
AN GE LA BA JIAO FENG
Mol2 Path
/TCM_database/2007_3d_all/00829.mol2
Reference
658
Num Hdonors
2
Tcm Name En
Angola Alangium*
Drug Likeness
0.633
Num Hacceptors
7
Isomeric Smiles
CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CC4=NCCC5=CC(=C(C=C54)OC)O)OC)OC)O
Canonical Smiles
CCC1CN2CCC3=C(C(=C(C=C3C2CC1CC4=NCCC5=CC(=C(C=C54)OC)O)OC)OC)O
Herb Alias Names
16531-04-7(2R,3R,11bS)-3-ethyl-2-(6-hydroxy-7-methoxy-3,4-dihydroisoquinolin-1-ylmethyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-8-olC09327CHEBI:2535DTXSID40420086Q271057117',10,11-trimethoxy-1',2'-didehydroemetan-6',9-diol(2R,3R,11bS)-3-ethyl-2-[(6-hydroxy-7-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol
Molecular Weight
480.260
Molecular Weight
480.6 g/mol
Molecular Formula
C28H36N2O5
Molecular Formula
C28H36N2O5
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.948
Quantitative Estimate Of Drug Likeness（Qed）
0.633