Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28094
- Core Entity Id
- 34413
- Source Entity Count
- 1
- Preferred Name
- Nuphleine
- Name En
- Pubchem Id
- 9893099
- Smiles Canonical
- [C@@]1([H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[C@]3([C@@]([H])(O[H])N([C@]([H])(c4c([H])c([H])oc4[H])C([H])([H])C([H])([H])[C@@]5([H])C([H])([H])[H])[C@@]5([H])C([H])([H] )C3([H])[H])C([H])([H])S2)[C@]6([H])O[H])N6[C@]([H])(c7c([H])oc([H])c7[H])C([H])([H])C1([H])[H]
- Molecular Formula
- C30H42N2O4S
- Molecular Weight
- 526.7430
- Inchikey
- DYEOLAMWQVWASS-URLUNONBSA-N
- Inchi
- InChI=1S/C30H42N2O4S/c1-19-3-5-25(21-9-13-35-15-21)31-23(19)7-11-29(27(31)33)17-30(37-18-29)12-8-24-20(2)4-6-26(32(24)28(30)34)22-10-14-36-16-22/h9-10,13-16,19-20,23-28,33-34H,3-8,11-12,17-18H2,1-2H3/t19-,20-,23+,24+,25?,26?,27-,28-,29-,30+/m1/s1
- Isomeric Smiles
- C[C@@H]1CCC(N2[C@H]1CC[C@@]3([C@H]2O)C[C@]4(CC[C@H]5[C@@H](CCC(N5[C@@H]4O)C6=COC=C6)C)SC3)C7=COC=C7
- Cas Id
- Ob Score
- 11.3370
- Mol Logp
- 5.9425
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nuphleine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nuphleine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nuphleine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nuphleine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nuphleine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
萍蓬草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PING FENG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CowIiIy
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
萍蓬草PING FENG CAOCowIiIy
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037597
Npass
NPC192621
Tcmid
15863
Tcmsp
MOL005210
Sym Map
SMIT07002
Tcm Id
2184
Pub Chem
9893099
Tcmbank
TCMBANKIN053736
Etcm Ingredient
Nuphleine
Itcmdb Generated
ITX-INGREDIENT-89C942A4FCF8ITX-INGREDIENT-E9D56AFEFF0C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H42N2O4S/c1-19-3-5-25(21-9-13-35-15-21)31-23(19)7-11-29(27(31)33)17-30(37-18-29)12-8-24-20(2)4-6-26(32(24)28(30)34)22-10-14-36-16-22/h9-10,13-16,19-20,23-28,33-34H,3-8,11-12,17-18H2,1-2H3/t19-,20-,23+,24+,25?,26?,27-,28-,29-,30+/m1/s1
Mol Wt
526.7430000000003
Smiles
[C@@]1([H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[C@]3([C@@]([H])(O[H])N([C@]([H])(c4c([H])c([H])oc4[H])C([H])([H])C([H])([H])[C@@]5([H])C([H])([H])[H])[C@@]5([H])C([H])([H]
)C3([H])[H])C([H])([H])S2)[C@]6([H])O[H])N6[C@]([H])(c7c([H])oc([H])c7[H])C([H])([H])C1([H])[H]
Mol Log P
5.942500000000008
Version
v1,v2
In Ch Ikey
DYEOLAMWQVWASS-URLUNONBSA-N
Ob Score
11.33711.33730943
Suppress
0
Tcm Name
萍蓬草
Tcm Name2
PING FENG CAO
Mol2 Path
/TCM_database/2003_3d_all/6412.mol2
Reference
661
Num Hdonors
2
Tcm Name En
CowIiIy
Drug Likeness
0.501
Num Hacceptors
7
Isomeric Smiles
C[C@@H]1CCC(N2[C@H]1CC[C@@]3([C@H]2O)C[C@]4(CC[C@H]5[C@@H](CCC(N5[C@@H]4O)C6=COC=C6)C)SC3)C7=COC=C7
Molecule Weight
526.81
Canonical Smiles
CC1CCC(N2C1CCC3(C2O)CC4(CCC5C(CCC(N5C4O)C6=COC=C6)C)SC3)C7=COC=C7
Molecular Weight
526.290
Molecular Formula
C30H42N2O4S
Molecular Formula
C30H42N2O4S
Molecular Formula
C30H42N2O4S
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.990
Quantitative Estimate Of Drug Likeness（Qed）
0.501