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
- 25228
- Core Entity Id
- 31234
- Source Entity Count
- 1
- Preferred Name
- Lycophlegmarine
- Name En
- Pubchem Id
- 6440672
- Smiles Canonical
- CC1=C(C(=O)C23CCCN(CCC=C2C(CC3C1)O)C)OC
- Molecular Formula
- C18H27NO3
- Molecular Weight
- 305.4180
- Inchikey
- QVPREBHRCCEOMO-RRKMOMQRSA-N
- Inchi
- InChI=1S/C18H27NO3/c1-12-10-13-11-15(20)14-6-4-8-19(2)9-5-7-18(13,14)17(21)16(12)22-3/h6,13,15,20H,4-5,7-11H2,1-3H3/b14-6-/t13-,15-,18-/m0/s1
- Isomeric Smiles
- CC1=C(C(=O)[C@]/23CCCN(CC/C=C2/[C@H](C[C@@H]3C1)O)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.2889
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lycophlegmarine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lycophlegmarine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lycophlegmarine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,6S,8S,9E)-8-hydroxy-3-methoxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,9-dien-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,6S,8S,9E)-8-hydroxy-3-methoxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,9-dien-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
13H-Indeno(1,7a-e)azonin-13-one, 1,2,3,4,5,6,8,9,9a,10-decahydro-8-hydroxy-12-methoxy-4,11-dimethyl-, (8S,9aS,13aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
13H-Indeno(1,7a-e)azonin-13-one, 1,2,3,4,5,6,8,9,9a,10-decahydro-8-hydroxy-12-methoxy-4,11-dimethyl-, (8S,9aS,13aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
80953-35-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
80953-35-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040752801
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040752801
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,6S,8S,9E)-8-hydroxy-3-methoxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,9-dien-2-one13H-Indeno(1,7a-e)azonin-13-one, 1,2,3,4,5,6,8,9,9a,10-decahydro-8-hydroxy-12-methoxy-4,11-dimethyl-, (8S,9aS,13aS)-80953-35-1AKOS040752801
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033981
Tcmid
13213
Pub Chem
6440672
Tcmbank
TCMBANKIN046957
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H27NO3/c1-12-10-13-11-15(20)14-6-4-8-19(2)9-5-7-18(13,14)17(21)16(12)22-3/h6,13,15,20H,4-5,7-11H2,1-3H3/b14-6-/t13-,15-,18-/m0/s1
Mol Wt
305.418
Smiles
CC1=C(C(=O)C23CCCN(CCC=C2C(CC3C1)O)C)OC
Mol Log P
2.2889
In Ch Ikey
QVPREBHRCCEOMO-RRKMOMQRSA-N
Mol2 Path
/TCM_database/2007_3d_all/13220.mol2
Reference
660
Num Hdonors
1
Drug Likeness
0.755
Num Hacceptors
4
Isomeric Smiles
CC1=C(C(=O)[C@]/23CCCN(CC/C=C2/[C@H](C[C@@H]3C1)O)C)OC
Canonical Smiles
CC1=C(C(=O)C23CCCN(CCC=C2C(CC3C1)O)C)OC
Herb Alias Names
80953-35-113H-Indeno(1,7a-e)azonin-13-one, 1,2,3,4,5,6,8,9,9a,10-decahydro-8-hydroxy-12-methoxy-4,11-dimethyl-, (8S,9aS,13aS)-(1S,6S,8S,9E)-8-hydroxy-3-methoxy-4,13-dimethyl-13-azatricyclo[7.7.0.01,6]hexadeca-3,9-dien-2-one(1S,6S,8S,9E)-8-hydroxy-3-methoxy-4,13-dimethyl-13-azatricyclo(7.7.0.01,6)hexadeca-3,9-dien-2-oneAKOS040752801
Molecular Weight
305.4 g/mol
Molecular Formula
C18H27NO3
Molecular Formula
C18H27NO3
Num Rotatable Bonds
1