Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10650
- Core Entity Id
- 15000
- Source Entity Count
- 1
- Preferred Name
- Amurensine
- Name En
- Pubchem Id
- 16146730
- Smiles Canonical
- C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)C=CC8=C9C(=CC1=C8C(C(O1)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)OC(=C9C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O
- Molecular Formula
- C19H19NO4
- Molecular Weight
- 325.3640
- Inchikey
- BXWVSGUITWLTOD-CABCVRRESA-N
- Inchi
- InChI=1S/C19H19NO4/c1-20-8-14-11-5-16(21)17(22-2)4-10(11)3-15(20)13-7-19-18(6-12(13)14)23-9-24-19/h4-7,14-15,21H,3,8-9H2,1-2H3/t14-,15+/m1/s1
- Isomeric Smiles
- CN1C[C@@H]2C3=CC(=C(C=C3C[C@H]1C4=CC5=C(C=C24)OCO5)OC)O
- Cas Id
- 10481-92-2
- Ob Score
- 49.5070
- Mol Logp
- 2.8040
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Amurensine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Amurensine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Amurensine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Amurensine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Amurensine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1S,11R)-15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-14-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,11R)-15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-14-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
10481-92-2
Role
alias
Source
HERB_v2
Preferred
No
Name
10481-92-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
10481-92-2
Role
alias
Source
TCMBank
Preferred
No
Name
C09333
Role
alias
Source
HERB_v2
Preferred
No
Name
C09333
Role
alias
Source
TCMBank
Preferred
No
Name
C09333
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2688
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2688
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID70282851
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID70282851
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70331757
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70331757
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094784
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094784
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q4748992
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q4748992
Role
alias
Source
HERB_v2
Preferred
No
Name
amurensine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,11R)-15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-14-ol10481-92-2C09333CHEBI:2688DTXCID70282851DTXSID70331757NS00094784Q4748992
Cross References
Trusted external identifiers retained for this final record.
Cas
10481-92-2
Herb
HBIN015919
Tcmid
1094
Tcmsp
MOL006385
Sym Map
SMIT08020
Pub Chem
16146730442164
Tcmbank
TCMBANKIN031963
Etcm Ingredient
Amurensine
Itcmdb Generated
ITX-INGREDIENT-747CB6F47D9A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H19NO4/c1-20-8-14-11-5-16(21)17(22-2)4-10(11)3-15(20)13-7-19-18(6-12(13)14)23-9-24-19/h4-7,14-15,21H,3,8-9H2,1-2H3/t14-,15+/m1/s1
Mol Wt
325.3640000000001
Cas Id
10481-92-2
Smiles
C1=CC(=CC=C1C2C(C3=C4C(C(OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)C7=C(C=CC(=C7)C=CC8=C9C(=CC1=C8C(C(O1)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)OC(=C9C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O)O
Mol Log P
2.804000000000002
Version
v1,v2
In Ch Ikey
BXWVSGUITWLTOD-CABCVRRESA-N
Ob Score
49.50749.50738649.50738644
Suppress
0
Num Hdonors
1
Drug Likeness
0.874
Num Hacceptors
5
Isomeric Smiles
CN1C[C@@H]2C3=CC(=C(C=C3C[C@H]1C4=CC5=C(C=C24)OCO5)OC)O
Molecule Weight
325.39
Canonical Smiles
CN1CC2C3=CC(=C(C=C3CC1C4=CC5=C(C=C24)OCO5)OC)O
Herb Alias Names
10481-92-2DTXSID70331757(1S,11R)-15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-14-olC09333(1S,11R)-15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo(9.7.2.02,10.04,8.012,17)icosa-2,4(8),9,12,14,16-hexaen-14-olCHEBI:2688DTXCID70282851NS00094784Q4748992
Molecular Weight
325.130
Molecular Weight
325.36
Molecular Formula
C19H19NO4
Molecular Formula
C19H19NO4
Molecular Formula
C19H19NO4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.996
Quantitative Estimate Of Drug Likeness（Qed）
0.874