Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27338
- Core Entity Id
- 33574
- Source Entity Count
- 1
- Preferred Name
- Neocrycasin f
- Name En
- Pubchem Id
- 101697252
- Smiles Canonical
- [C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)[C@]([H])(O[H])[C@@]([H])(C([H])([H] )O[H])C2([H])[H])O[C@@]([H])(OC([H])([H])N=N(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]
- Molecular Formula
- C20H37N2O17+
- Molecular Weight
- 577.5130
- Inchikey
- CTEZUOMUNXWAKW-IHXIIAGUSA-N
- Inchi
- InChI=1S/C20H37N2O17/c1-22(33)21-5-35-18-14(30)13(29)10(26)8(38-18)4-34-19-16(32)17(11(27)7(3-24)36-19)39-20-15(31)12(28)9(25)6(2-23)37-20/h6-20,23-32H,2-5H2,1H3,(H,21,33)/q+1/t6-,7-,8-,9-,10-,11-,12+,13+,14-,15-,16-,17+,18-,19-,20+/m1/s1
- Isomeric Smiles
- C[N+](=O)NCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -7.6779
- Num H Donors
- 11
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neocrycasin F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neocrycasin F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neocrycasin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neocrycasin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
苏铁树果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SU TIE SHU GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sago Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苏铁树果SU TIE SHU GUOSago Seed
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036600
Tcmid
25430
Pub Chem
101697252
Tcmbank
TCMBANKIN030267
Etcm Ingredient
Neocrycasin F
Itcmdb Generated
ITX-INGREDIENT-B6F5E6FEDB04ITX-INGREDIENT-D27602D4B360
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H37N2O17/c1-22(33)21-5-35-18-14(30)13(29)10(26)8(38-18)4-34-19-16(32)17(11(27)7(3-24)36-19)39-20-15(31)12(28)9(25)6(2-23)37-20/h6-20,23-32H,2-5H2,1H3,(H,21,33)/q+1/t6-,7-,8-,9-,10-,11-,12+,13+,14-,15-,16-,17+,18-,19-,20+/m1/s1
Mol Wt
577.5130000000005
Smiles
[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)[C@]([H])(O[H])[C@@]([H])(C([H])([H]
)O[H])C2([H])[H])O[C@@]([H])(OC([H])([H])N=N(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]
Mol Log P
-7.677899999999991
In Ch Ikey
CTEZUOMUNXWAKW-IHXIIAGUSA-N
Tcm Name
苏铁树果
Tcm Name2
SU TIE SHU GUO
Mol2 Path
/TCM_database/2003_3d_all/6199.mol2
Reference
6
Num Hdonors
11
Tcm Name En
Sago Seed
Drug Likeness
0.062
Num Hacceptors
17
Isomeric Smiles
C[N+](=O)NCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O
Canonical Smiles
C[N+](=O)NCOC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O
Molecular Weight
574.220
Molecular Formula
C21H38N2O16
Molecular Formula
C21H38N2O16
Molecular Formula
C20H37N2O17+
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.066