Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15548
- Core Entity Id
- 20450
- Source Entity Count
- 1
- Preferred Name
- Cularicine
- Name En
- Pubchem Id
- 3471669
- Smiles Canonical
- CN1CCC2=C3C1CC4=CC5=C(C=C4OC3=C(C=C2)O)OCO5
- Molecular Formula
- C18H17NO4
- Molecular Weight
- 311.3370
- Inchikey
- RUNKBNVIYGVBMW-LBPRGKRZSA-N
- Inchi
- InChI=1S/C18H17NO4/c1-19-5-4-10-2-3-13(20)18-17(10)12(19)6-11-7-15-16(22-9-21-15)8-14(11)23-18/h2-3,7-8,12,20H,4-6,9H2,1H3/t12-/m0/s1
- Isomeric Smiles
- CN1CCC2=C3[C@@H]1CC4=CC5=C(C=C4OC3=C(C=C2)O)OCO5
- Cas Id
- 135719
- Ob Score
- 24.7140
- Mol Logp
- 2.9983
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.8100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cularicine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cularicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cularicine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cularicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cularicine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(13S)-14-methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.03,11.05,9.017,21]henicosa-1(20),3,5(9),10,17(21),18-hexaen-20-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(13S)-14-methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.03,11.05,9.017,21]henicosa-1(20),3,5(9),10,17(21),18-hexaen-20-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2271-08-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2271-08-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2271-08-1
Role
alias
Source
TCMBank
Preferred
No
Name
2271/8/1
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9CFH
Role
alias
Source
TCMBank
Preferred
No
Name
C09398
Role
alias
Source
HERB_v2
Preferred
No
Name
C09398
Role
alias
Source
TCMBank
Preferred
No
Name
C09398
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3955
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3955
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3955
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40331769
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40331769
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40331769
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106272
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106272
Role
alias
Source
itcmdb_public
Preferred
No
Name
cularicine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(13S)-14-methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.03,11.05,9.017,21]henicosa-1(20),3,5(9),10,17(21),18-hexaen-20-ol2271-08-12271/8/1AC1L9CFHC09398CHEBI:3955DTXSID40331769Q27106272
Cross References
Trusted external identifiers retained for this final record.
Cas
2271-08-1
Herb
HBIN021893
Tcmid
4349
Tcmsp
MOL000742
Sym Map
SMIT03275SMIT14817
Pub Chem
3471669442201
Tcmbank
TCMBANKIN003110
Etcm Ingredient
Cularicine
Itcmdb Generated
ITX-INGREDIENT-4F504F2A250F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H17NO4/c1-19-5-4-10-2-3-13(20)18-17(10)12(19)6-11-7-15-16(22-9-21-15)8-14(11)23-18/h2-3,7-8,12,20H,4-6,9H2,1H3/t12-/m0/s1
Mol Wt
311.337
Cas Id
135719
Smiles
CN1CCC2=C3C1CC4=CC5=C(C=C4OC3=C(C=C2)O)OCO5
Mol Log P
2.998300000000001
Version
v1,v2
In Ch Ikey
RUNKBNVIYGVBMW-LBPRGKRZSA-N
Ob Score
24.71424.7143959424.714396
Suppress
1
Num Hdonors
1
Drug Likeness
0.81
Num Hacceptors
5
Isomeric Smiles
CN1CCC2=C3[C@@H]1CC4=CC5=C(C=C4OC3=C(C=C2)O)OCO5
Molecule Weight
311.36
Canonical Smiles
CN1CCC2=C3C1CC4=CC5=C(C=C4OC3=C(C=C2)O)OCO5
Herb Alias Names
2271-08-1(13S)-14-methyl-2,6,8-trioxa-14-azapentacyclo[11.7.1.03,11.05,9.017,21]henicosa-1(20),3,5(9),10,17(21),18-hexaen-20-olC09398CHEBI:3955DTXSID40331769Q27106272
Molecular Weight
311.120
Molecular Weight
311.3 g/mol
Molecule Formula
C18H17NO4
Molecular Formula
C18H17NO4
Molecular Formula
C18H17NO4
Molecular Formula
C18H17NO4
Num Rotatable Bonds
0
Link Ingredient Id
3275.0
Fda Maximum Daily Dose (Fdamdd)
0.969
Quantitative Estimate Of Drug Likeness（Qed）
0.810