Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33560
- Core Entity Id
- 40496
- Source Entity Count
- 1
- Preferred Name
- Solanocapsine
- Name En
- Pubchem Id
- 73419
- Smiles Canonical
- CC1CC2(C(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)N)C)C)C)NC1)O
- Molecular Formula
- C27H46N2O2
- Molecular Weight
- 430.6770
- Inchikey
- ZPTJKUUQUDRHTL-QAQRTNARSA-N
- Inchi
- InChI=1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@]2([C@@H]([C@H]([C@H]3[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)N)C)C)C)NC1)O
- Cas Id
- 639-86-1
- Ob Score
- 52.9430
- Mol Logp
- 4.3040
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Solanocapsine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Solanocapsine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Solanocapsine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Solanocapsine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
solanocapsine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
639-86-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
639-86-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9189
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9189
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 102622
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-102622
Role
alias
Source
itcmdb_public
Preferred
No
Name
SOLANOCAPSINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
SOLANOCAPSINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Solanocapsin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Solanocapsin
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-WWQ51S32N8
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-WWQ51S32N8
Role
alias
Source
itcmdb_public
Preferred
No
Name
WWQ51S32N8
Role
alias
Source
HERB_v2
Preferred
No
Name
WWQ51S32N8
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
639-86-1CHEBI:9189NSC 102622NSC-102622SOLANOCAPSINE [MI]SolanocapsinUNII-WWQ51S32N8WWQ51S32N8
Cross References
Trusted external identifiers retained for this final record.
Cas
639-86-1
Herb
HBIN044305
Tcmid
20045
Tcmsp
MOL007356
Sym Map
SMIT00693
Tcm Id
23920918
Pub Chem
73419
Tcmbank
TCMBANKIN028048
Etcm Ingredient
Solanocapsine
Itcmdb Generated
ITX-INGREDIENT-5B673728209F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+/m1/s1
Mol Wt
430.6770000000002
Cas Id
639-86-1
Smiles
CC1CC2(C(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)N)C)C)C)NC1)O
Mol Log P
4.304000000000004
Version
v1,v2
In Ch Ikey
ZPTJKUUQUDRHTL-QAQRTNARSA-N
Ob Score
52.94352.94317752.94317715
Suppress
0
Num Hdonors
3
Drug Likeness
0.536
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1C[C@]2([C@@H]([C@H]([C@H]3[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)N)C)C)C)NC1)O
Molecule Weight
430.75
Canonical Smiles
CC1CC2(C(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)N)C)C)C)NC1)O
Herb Alias Names
Solanocapsin639-86-1UNII-WWQ51S32N8NSC 102622WWQ51S32N8NSC102622SOLANOCAPSINE [MI]NSC-102622CHEBI:9189
Molecular Weight
430.360
Molecular Weight
430.67
Molecule Formula
C27H46N2O2
Molecular Formula
C27H46N2O2
Molecular Formula
C27H46N2O2
Molecular Formula
C27H46N2O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.937
Quantitative Estimate Of Drug Likeness（Qed）
0.536