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
- 27406
- Core Entity Id
- 33649
- Source Entity Count
- 1
- Preferred Name
- Neolitsine
- Name En
- Pubchem Id
- 10064778
- Smiles Canonical
- CN1CCC2=CC3=C(C4=C2C1CC5=CC6=C(C=C54)OCO6)OCO3
- Molecular Formula
- C19H17NO4
- Molecular Weight
- 323.3480
- Inchikey
- GKEOKAJRKHTDOS-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C19H17NO4/c1-20-3-2-10-5-16-19(24-9-23-16)18-12-7-15-14(21-8-22-15)6-11(12)4-13(20)17(10)18/h5-7,13H,2-4,8-9H2,1H3/t13-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC6=C(C=C54)OCO6)OCO3
- Cas Id
- Ob Score
- Mol Logp
- 2.8961
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neolitsine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neolitsine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neolitsine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neolitsine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
月桂叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUE GUI YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Grecian Laurel Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Neolitsine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Neolitsine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12S)-13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(23),2,4(8),9,16,18(22)-hexaene
Role
alias
Source
HERB_v2
Preferred
No
Name
(12S)-13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(23),2,4(8),9,16,18(22)-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2466-42-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
2466-42-4
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Bis[1,3]benzodioxolo[6,5,4-de:5',6'-g]quinoline, 6,7,7a,8-tetrahydro-7-methyl-, (7aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Bis[1,3]benzodioxolo[6,5,4-de:5',6'-g]quinoline, 6,7,7a,8-tetrahydro-7-methyl-, (7aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL404684
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL404684
Role
alias
Source
itcmdb_public
Preferred
No
Name
D9Q6569M3R
Role
alias
Source
HERB_v2
Preferred
No
Name
D9Q6569M3R
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501317401
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501317401
Role
alias
Source
HERB_v2
Preferred
No
Name
Neolitsin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neolitsin
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
月桂叶YUE GUI YEGrecian Laurel Leaf(+)-Neolitsine(12S)-13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(23),2,4(8),9,16,18(22)-hexaene2466-42-45H-Bis[1,3]benzodioxolo[6,5,4-de:5',6'-g]quinoline, 6,7,7a,8-tetrahydro-7-methyl-, (7aS)-CHEMBL404684D9Q6569M3RDTXSID501317401Neolitsin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036684
Npass
NPC210918
Tcmid
15422
Pub Chem
10064778
Tcmbank
TCMBANKIN045139
Etcm Ingredient
Neolitsine
Itcmdb Generated
ITX-INGREDIENT-2A8EF1A0BE60
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H17NO4/c1-20-3-2-10-5-16-19(24-9-23-16)18-12-7-15-14(21-8-22-15)6-11(12)4-13(20)17(10)18/h5-7,13H,2-4,8-9H2,1H3/t13-/m0/s1
Mol Wt
323.3480000000001
Mol Log P
2.896100000000001
In Ch Ikey
GKEOKAJRKHTDOS-ZDUSSCGKSA-N
Tcm Name
月桂叶
Tcm Name2
YUE GUI YE
Mol2 Path
/TCM_database/2007_3d_all/15431.mol2
Reference
1521, 2601
Num Hdonors
0
Tcm Name En
Grecian Laurel Leaf
Drug Likeness
0.745
Num Hacceptors
5
Isomeric Smiles
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC6=C(C=C54)OCO6)OCO3
Canonical Smiles
CN1CCC2=CC3=C(C4=C2C1CC5=CC6=C(C=C54)OCO6)OCO3
Herb Alias Names
2466-42-4(+)-Neolitsine5H-Bis[1,3]benzodioxolo[6,5,4-de:5',6'-g]quinoline, 6,7,7a,8-tetrahydro-7-methyl-, (7aS)-(12S)-13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(23),2,4(8),9,16,18(22)-hexaeneNeolitsinNeolitsine, (+)-CHEMBL404684D9Q6569M3RDTXSID501317401
Molecular Weight
323.120
Molecular Weight
323.3 g/mol
Molecular Formula
C19H17NO4
Molecular Formula
C19H17NO4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.924
Quantitative Estimate Of Drug Likeness（Qed）
0.745