Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10652
- Core Entity Id
- 15002
- Source Entity Count
- 1
- Preferred Name
- Amurensinine
- Name En
- Pubchem Id
- 10958724
- Smiles Canonical
- CN1CC2C3=CC4=C(C=C3C1CC5=CC(=C(C=C25)OC)OC)OCO4
- Molecular Formula
- C20H21NO4
- Molecular Weight
- 339.3910
- Inchikey
- CHGJYZLWIIUFAG-CVEARBPZSA-N
- Inchi
- InChI=1S/C20H21NO4/c1-21-9-15-12-6-18(23-3)17(22-2)5-11(12)4-16(21)14-8-20-19(7-13(14)15)24-10-25-20/h5-8,15-16H,4,9-10H2,1-3H3/t15-,16+/m1/s1
- Isomeric Smiles
- CN1C[C@H]2C3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)OC)OC)OCO4
- Cas Id
- Ob Score
- Mol Logp
- 3.1070
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Amurensinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Amurensinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Amurensinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
amurensinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Amurensinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Amurensinine
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,11R)-14,15-dimethoxy-19-methyl-5,7-dioxa-19-azapentacyclo(9.7.2.02,10.04,8.012,17)icosa-2,4(8),9,12,14,16-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,11R)-14,15-dimethoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene
Role
alias
Source
HERB_v2
Preferred
No
Name
10470-47-0
Role
alias
Source
HERB_v2
Preferred
No
Name
10470-47-0
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Amurensinine(1S,11R)-14,15-dimethoxy-19-methyl-5,7-dioxa-19-azapentacyclo(9.7.2.02,10.04,8.012,17)icosa-2,4(8),9,12,14,16-hexaene(1S,11R)-14,15-dimethoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene10470-47-0
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015921HBIN015922
Npass
NPC250654
Tcmid
109637364
Pub Chem
10958724
Tcmbank
TCMBANKIN036970TCMBANKIN061310
Etcm Ingredient
Amurensinine
Itcmdb Generated
ITX-INGREDIENT-269A80A73299
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H21NO4/c1-21-9-15-12-6-18(23-3)17(22-2)5-11(12)4-16(21)14-8-20-19(7-13(14)15)24-10-25-20/h5-8,15-16H,4,9-10H2,1-3H3/t15-,16+/m1/s1
Mol Wt
339.3910000000001
Smiles
CN1CC2C3=CC4=C(C=C3C1CC5=CC(=C(C=C25)OC)OC)OCO4
Mol Log P
3.107000000000001
In Ch Ikey
CHGJYZLWIIUFAG-CVEARBPZSA-N
Mol2 Path
/TCM_database/2007_3d_all/01096.mol2
Reference
660
Num Hdonors
0
Drug Likeness
0.841
Num Hacceptors
5
Isomeric Smiles
CN1C[C@H]2C3=CC4=C(C=C3[C@@H]1CC5=CC(=C(C=C25)OC)OC)OCO4
Canonical Smiles
CN1CC2C3=CC4=C(C=C3C1CC5=CC(=C(C=C25)OC)OC)OCO4
Herb Alias Names
(1S,11R)-14,15-dimethoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene(-)-Amurensinine(1S,11R)-14,15-dimethoxy-19-methyl-5,7-dioxa-19-azapentacyclo(9.7.2.02,10.04,8.012,17)icosa-2,4(8),9,12,14,16-hexaene10470-47-0
Molecular Weight
339.150
Molecular Weight
339.4 g/mol
Molecular Formula
C20H21NO4
Molecular Formula
C20H21NO4
Molecular Formula
C20H21NO4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.995
Quantitative Estimate Of Drug Likeness（Qed）
0.841