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
- 26887
- Core Entity Id
- 33078
- Source Entity Count
- 1
- Preferred Name
- Mutatoxanthine
- Name En
- Pubchem Id
- 163038969
- Smiles Canonical
- CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C/C=C(\C)[C@H]2C=C3C(C)(C)CCC[C@@]3(C)O2)C(C)(C)C[C@@H](O)C1
- Molecular Formula
- C40H56O2
- Molecular Weight
- 568.4300
- Inchikey
- WEJIOGMJJWSQFC-XFRDUDRHSA-N
- Inchi
- InChI=1S/C40H56O2/c1-29(18-13-19-31(3)22-23-35-33(5)26-34(41)28-39(35,8)9)16-11-12-17-30(2)20-14-21-32(4)36-27-37-38(6,7)24-15-25-40(37,10)42-36/h11-14,16-23,27,34,36,41H,15,24-26,28H2,1-10H3/b12-11+,18-13+,20-14-,23-22+,29-16+,30-17-,31-19+,32-21+/t34-,36+,40+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 11.1000
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 29.5000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mutatoxanthine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mutatoxanthine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mutatoxanthine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mutatoxanthine
Role
preferred
Source
ETCM_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
HBIN036039
Tcmid
25457
Tcmbank
TCMBANKIN048166
Etcm Ingredient
Mutatoxanthine
Itcmdb Generated
ITX-INGREDIENT-6A6C07F782B1
Attributes
Merged source attributes and domain-specific metadata.
Smiles
C1(C([H])([H])[H])(C([H])([H])[H])C(=C([H])[C@]([H])(\C(\C([H])([H])[H])=C([H])\C([H])=C([H])/C(/C([H])([H])[H])=C([H])\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\C([H])=C([H])\C([H])=C(/C([H])([H])[H])\
C([H])=C([H])\C2=C(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])O3)[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]
Tcm Name
苏铁树果
Tcm Name2
SU TIE SHU GUO
Mol2 Path
/TCM_database/2003_3d_all/6094.mol2
Reference
1, 473
Tcm Name En
Sago Seed
Molecular Weight
568.430
Molecular Formula
C40H56O2
Molecular Formula
C40H56O2
Molecular Formula
C40H56O2
Fda Maximum Daily Dose (Fdamdd)
0.980
Quantitative Estimate Of Drug Likeness（Qed）
0.221