Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10559
- Core Entity Id
- 14899
- Source Entity Count
- 1
- Preferred Name
- (?)-amarbellisine
- Name En
- Pubchem Id
- 10017737
- Smiles Canonical
- COC1=CC2CCN3C2C(C1O)C4=CC5=C(C=C4C3)OCO5
- Molecular Formula
- C17H19NO4
- Molecular Weight
- 301.3420
- Inchikey
- FKVRMQNEWFZVGO-VHYHWGNDSA-N
- Inchi
- InChI=1S/C17H19NO4/c1-20-14-4-9-2-3-18-7-10-5-12-13(22-8-21-12)6-11(10)15(16(9)18)17(14)19/h4-6,9,15-17,19H,2-3,7-8H2,1H3/t9-,15-,16-,17+/m0/s1
- Isomeric Smiles
- COC1=C[C@@H]2CCN3[C@@H]2[C@@H]([C@@H]1O)C4=CC5=C(C=C4C3)OCO5
- Cas Id
- Ob Score
- Mol Logp
- 1.6078
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Amarbellisine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-amarbellisine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-amarbellisine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(?)-amarbellisine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1S,15S,18S,19S)-17-methoxy-5,7-dioxa-12-azapentacyclo(10.6.1.02,10.04,8.015,19)nonadeca-2,4(8),9,16-tetraen-18-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,15S,18S,19S)-17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,16-tetraen-18-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Amarbellisine
Role
alias
Source
HERB_v2
Preferred
No
Name
Amarbellisine
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL575533
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL575533
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Amarbellisine(1S,15S,18S,19S)-17-methoxy-5,7-dioxa-12-azapentacyclo(10.6.1.02,10.04,8.015,19)nonadeca-2,4(8),9,16-tetraen-18-ol(1S,15S,18S,19S)-17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,16-tetraen-18-olAmarbellisineCHEMBL575533
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015812
Npass
NPC100566
Tcmid
1016
Pub Chem
10017737
Tcmbank
TCMBANKIN004478
Etcm Ingredient
(-)-Amarbellisine
Itcmdb Generated
ITX-INGREDIENT-970B7E4F21C9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H19NO4/c1-20-14-4-9-2-3-18-7-10-5-12-13(22-8-21-12)6-11(10)15(16(9)18)17(14)19/h4-6,9,15-17,19H,2-3,7-8H2,1H3/t9-,15-,16-,17+/m0/s1
Mol Wt
301.3420000000001
Smiles
COC1=CC2CCN3C2C(C1O)C4=CC5=C(C=C4C3)OCO5
Mol Log P
1.6078
In Ch Ikey
FKVRMQNEWFZVGO-VHYHWGNDSA-N
Num Hdonors
1
Drug Likeness
0.854
Num Hacceptors
5
Isomeric Smiles
COC1=C[C@@H]2CCN3[C@@H]2[C@@H]([C@@H]1O)C4=CC5=C(C=C4C3)OCO5
Canonical Smiles
COC1=CC2CCN3C2C(C1O)C4=CC5=C(C=C4C3)OCO5
Herb Alias Names
Amarbellisine(1S,15S,18S,19S)-17-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,16-tetraen-18-ol(1S,15S,18S,19S)-17-methoxy-5,7-dioxa-12-azapentacyclo(10.6.1.02,10.04,8.015,19)nonadeca-2,4(8),9,16-tetraen-18-olCHEMBL575533
Molecular Weight
301.130
Molecular Formula
C17H19NO4
Molecular Formula
C17H19NO4
Molecular Formula
C17H19NO4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.928
Quantitative Estimate Of Drug Likeness（Qed）
0.854