Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27433
- Core Entity Id
- 33679
- Source Entity Count
- 1
- Preferred Name
- Neopine
- Name En
- Pubchem Id
- 118701633
- Smiles Canonical
- CN1CCC23C4C(CC=C2C1CC5=C3C(=C(C=C5)OC)O4)O
- Molecular Formula
- C18H21NO3
- Molecular Weight
- 299.3700
- Inchikey
- NNDKZTBFZTWKLA-QISBLDNZSA-N
- Inchi
- InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17+,18+/m1/s1
- Isomeric Smiles
- CN1CC[C@]23[C@@H]4[C@H](CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6452
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neopine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neopine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neopine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neopine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
neopine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5alpha,6alpha)-8,14-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Codeine
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-Codeine
Role
alias
Source
HERB_v2
Preferred
No
Name
27115-17-9
Role
alias
Source
TCMBank
Preferred
No
Name
467-14-1
Role
alias
Source
HERB_v2
Preferred
No
Name
467-14-1
Role
alias
Source
TCMBank
Preferred
No
Name
467-14-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRD-K34252131-001-02-0
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002761
Role
alias
Source
TCMBank
Preferred
No
Name
C09594
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-39441
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:7509
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80196910
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80196910
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80196910
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-387-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-387-7
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-387-7
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001981
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001657
Role
alias
Source
TCMBank
Preferred
No
Name
NEOPINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
NEOPINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Neopin
Role
alias
Source
TCMBank
Preferred
No
Name
Neopin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neopin
Role
alias
Source
HERB_v2
Preferred
No
Name
Neopine
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL679477
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001850
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001745
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001011
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001139
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001754
Role
alias
Source
TCMBank
Preferred
No
Name
TM43JB0IA8
Role
alias
Source
TCMBank
Preferred
No
Name
TM43JB0IA8
Role
alias
Source
itcmdb_public
Preferred
No
Name
TM43JB0IA8
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-TM43JB0IA8
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-TM43JB0IA8
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-TM43JB0IA8
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Codeine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5alpha,6alpha)-8,14-Didehydro-4,5-epoxy-3-methoxy-17-methylmorphinan-6-ol.beta.-Codeine27115-17-9467-14-1BRD-K34252131-001-02-0BSPBio_002761C09594CCG-39441CHEBI:7509DTXSID80196910EINECS 207-387-7KBio3_001981KBioGR_001657NEOPINE [MI]NeopinSCHEMBL679477SPBio_001850Spectrum2_001745Spectrum3_001011Spectrum4_001139Spectrum5_001754TM43JB0IA8UNII-TM43JB0IA8beta-Codeine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036716
Npass
NPC327766
Tcmid
15440
Sym Map
SMIT16834
Tcm Id
2354
Pub Chem
1187016335462437
Tcmbank
TCMBANKIN005868
Etcm Ingredient
Neopine
Itcmdb Generated
ITX-INGREDIENT-72E442CDB3A3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/t12-,13+,17+,18+/m1/s1
Mol Wt
299.37
Smiles
CN1CCC23C4C(CC=C2C1CC5=C3C(=C(C=C5)OC)O4)O
Mol Log P
1.6452
Version
v1,v2
In Ch Ikey
NNDKZTBFZTWKLA-QISBLDNZSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.801
Num Hacceptors
4
Isomeric Smiles
CN1CC[C@]23[C@@H]4[C@H](CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)O
Canonical Smiles
CN1CCC23C4C(CC=C2C1CC5=C3C(=C(C=C5)OC)O4)O
Herb Alias Names
Neopin467-14-1UNII-TM43JB0IA8.beta.-CodeineTM43JB0IA8beta-CodeineNEOPINE [MI]EINECS 207-387-7DTXSID80196910
Molecular Weight
299.150
Molecular Weight
299.4 g/mol
Molecular Formula
C18H21NO3
Molecular Formula
C18H21NO3
Molecular Formula
C18H21NO3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.890
Quantitative Estimate Of Drug Likeness（Qed）
0.801