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: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9972
- Core Entity Id
- 14251
- Source Entity Count
- 1
- Preferred Name
- Alangimarckine
- Name En
- Pubchem Id
- 442159
- Smiles Canonical
- CCC1CN2CCC3=C(C(=C(C=C3C2CC1CC4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC)O
- Molecular Formula
- C29H37N3O3
- Molecular Weight
- 475.6330
- Inchikey
- BZIKDLPHKDIUHH-PCYHDRSOSA-N
- Inchi
- InChI=1S/C29H37N3O3/c1-4-17-16-32-12-10-21-22(15-26(34-2)29(35-3)28(21)33)25(32)14-18(17)13-24-27-20(9-11-30-24)19-7-5-6-8-23(19)31-27/h5-8,15,17-18,24-25,30-31,33H,4,9-14,16H2,1-3H3/t17-,18-,24+,25-/m0/s1
- Isomeric Smiles
- CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 5.1131
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alangimarckine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alangimarckine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alangimarckine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alangimarckine
Role
preferred
Source
ETCM_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
(-)-alangimarckine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-alangimarckine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(R)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-8-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(R)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-8-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
10,11-dimethoxytubulosan-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
10,11-dimethoxytubulosan-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
13849-53-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
13849-53-1
Role
alias
Source
HERB_v2
Preferred
No
Name
C09328
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09328
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2536
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2536
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4449277
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4449277
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL26679491
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL26679491
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*(-)-alangimarckine(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(R)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-8-ol(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol10,11-dimethoxytubulosan-9-ol13849-53-1C09328CHEBI:2536CHEMBL4449277SCHEMBL26679491
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015032
Npass
NPC280243
Tcmid
830
Pub Chem
442159
Tcmbank
TCMBANKIN041324
Etcm Ingredient
Alangimarckine
Itcmdb Generated
ITX-INGREDIENT-1DB9FFC977F5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H37N3O3/c1-4-17-16-32-12-10-21-22(15-26(34-2)29(35-3)28(21)33)25(32)14-18(17)13-24-27-20(9-11-30-24)19-7-5-6-8-23(19)31-27/h5-8,15,17-18,24-25,30-31,33H,4,9-14,16H2,1-3H3/t17-,18-,24+,25-/m0/s1
Mol Wt
475.6330000000002
Mol Log P
5.113100000000006
In Ch Ikey
BZIKDLPHKDIUHH-PCYHDRSOSA-N
Tcm Name
安哥拉八角枫
Tcm Name2
AN GE LA BA JIAO FENG
Mol2 Path
/TCM_database/2007_3d_all/00830.mol2
Reference
658
Num Hdonors
3
Tcm Name En
Angola Alangium*
Drug Likeness
0.478
Num Hacceptors
5
Isomeric Smiles
CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC)O
Canonical Smiles
CCC1CN2CCC3=C(C(=C(C=C3C2CC1CC4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC)O
Herb Alias Names
13849-53-110,11-dimethoxytubulosan-9-ol(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-8-ol(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2-[(R)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl]-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-8-ol(-)-alangimarckineC09328CHEBI:2536CHEMBL4449277SCHEMBL26679491
Molecular Weight
475.280
Molecular Weight
475.6 g/mol
Molecular Formula
C29H37N3O3
Molecular Formula
C29H37N3O3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.960
Quantitative Estimate Of Drug Likeness（Qed）
0.478