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
- 9979
- Core Entity Id
- 14258
- Source Entity Count
- 1
- Preferred Name
- Alatanin 1
- Name En
- Pubchem Id
- 44256750
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(OC(C(C2O)O)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)COC6C(C(C(C(O6)CO)O)O)O
- Molecular Formula
- C38H41O20+
- Molecular Weight
- 817.7260
- Inchikey
- RAPZMNBUKQLWKN-UJZITQHTSA-O
- Inchi
- InChI=1S/C38H40O20/c1-51-23-7-15(8-24(52-2)29(23)45)3-6-28(44)58-36-27(14-53-37-33(49)31(47)30(46)26(13-39)56-37)57-38(34(50)32(36)48)55-25-12-18-20(42)10-17(40)11-22(18)54-35(25)16-4-5-19(41)21(43)9-16/h3-12,26-27,30-34,36-39,46-50H,13-14H2,1-2H3,(H4-,40,41,42,43,44,45)/p+1/t26?,27?,30-,31?,32?,33?,34?,36+,37-,38-/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)/C=C\C(=O)O[C@H]2C(O[C@H](C(C2O)O)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)CO[C@H]6C(C([C@@H](C(O6)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1933
- Num H Donors
- 11
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alatanin 1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alatanin 1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alatanin 1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alatanin 1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
毛薯
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Winged Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
LMPK12010145
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12010145
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毛薯MAO SHUWinged YamLMPK12010145
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015041
Npass
NPC278843
Tcmid
835
Pub Chem
44256750
Tcmbank
TCMBANKIN046560
Etcm Ingredient
Alatanin 1
Itcmdb Generated
ITX-INGREDIENT-72BC1894D244
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H40O20/c1-51-23-7-15(8-24(52-2)29(23)45)3-6-28(44)58-36-27(14-53-37-33(49)31(47)30(46)26(13-39)56-37)57-38(34(50)32(36)48)55-25-12-18-20(42)10-17(40)11-22(18)54-35(25)16-4-5-19(41)21(43)9-16/h3-12,26-27,30-34,36-39,46-50H,13-14H2,1-2H3,(H4-,40,41,42,43,44,45)/p+1/t26?,27?,30-,31?,32?,33?,34?,36+,37-,38-/m1/s1
Mol Wt
817.7260000000007
Mol Log P
0.1932999999999995
In Ch Ikey
RAPZMNBUKQLWKN-UJZITQHTSA-O
Tcm Name
毛薯
Tcm Name2
MAO SHU
Mol2 Path
/TCM_database/2007_3d_all/00835.mol2
Reference
660
Num Hdonors
11
Tcm Name En
Winged Yam
Drug Likeness
0.039
Num Hacceptors
19
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)/C=C\C(=O)O[C@H]2C(O[C@H](C(C2O)O)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)CO[C@H]6C(C([C@@H](C(O6)CO)O)O)O
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(OC(C(C2O)O)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)COC6C(C(C(C(O6)CO)O)O)O
Herb Alias Names
LMPK12010145
Molecular Weight
817.220
Molecular Formula
C38H41O20+
Molecular Formula
C38H41O20+
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.028
Quantitative Estimate Of Drug Likeness（Qed）
0.039