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
- 17954
- Core Entity Id
- 23131
- Source Entity Count
- 1
- Preferred Name
- Elanine
- Name En
- Pubchem Id
- 101662588
- Smiles Canonical
- CCC(C)C(=O)OC1C2CC3C1C(CC2OC)(C4(C(C5C36C4N(CC5(CCC6OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C)CC)OC)O)O
- Molecular Formula
- C41H56N2O11
- Molecular Weight
- 752.9020
- Inchikey
- JOSBTZULDGZZRE-KTHONVBPSA-N
- Inchi
- InChI=1S/C41H56N2O11/c1-8-21(3)35(46)54-31-24-17-25-30(31)39(48,18-27(24)50-5)41(49)33(52-7)32-38(15-14-28(51-6)40(25,32)37(41)42(9-2)19-38)20-53-36(47)23-12-10-11-13-26(23)43-29(44)16-22(4)34(43)45/h10-13,21-22,24-25,27-28,30-33,37,48-49H,8-9,14-20H2,1-7H3/t21-,22?,24+,25+,27-,28-,30+,31-,32+,33-,37-,38-,39+,40-,41+/m0/s1
- Isomeric Smiles
- CC[C@H](C)C(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](C[C@@H]2OC)([C@]4([C@H]([C@H]5[C@]36[C@@H]4N(C[C@@]5(CC[C@@H]6OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C)CC)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9780
- Num H Donors
- 2
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.2520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Elanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Elanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Elanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Elanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黑水翠雀花变种
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI SHUI CUI QUE HUA BIAN ZHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Potanin Larkspur Variety*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黑水翠雀花变种HEI SHUI CUI QUE HUA BIAN ZHONGPotanin Larkspur Variety*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024962
Tcmid
6731
Pub Chem
101662588
Tcmbank
TCMBANKIN042267
Etcm Ingredient
Elanine
Itcmdb Generated
ITX-INGREDIENT-BC04C23EB080
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H56N2O11/c1-8-21(3)35(46)54-31-24-17-25-30(31)39(48,18-27(24)50-5)41(49)33(52-7)32-38(15-14-28(51-6)40(25,32)37(41)42(9-2)19-38)20-53-36(47)23-12-10-11-13-26(23)43-29(44)16-22(4)34(43)45/h10-13,21-22,24-25,27-28,30-33,37,48-49H,8-9,14-20H2,1-7H3/t21-,22?,24+,25+,27-,28-,30+,31-,32+,33-,37-,38-,39+,40-,41+/m0/s1
Mol Wt
752.9020000000002
Mol Log P
2.978000000000004
In Ch Ikey
JOSBTZULDGZZRE-KTHONVBPSA-N
Tcm Name
黑水翠雀花变种
Tcm Name2
HEI SHUI CUI QUE HUA BIAN ZHONG
Mol2 Path
/TCM_database/2007_3d_all/06732.mol2
Reference
4227
Num Hdonors
2
Tcm Name En
Potanin Larkspur Variety*
Drug Likeness
0.252
Num Hacceptors
12
Isomeric Smiles
CC[C@H](C)C(=O)O[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](C[C@@H]2OC)([C@]4([C@H]([C@H]5[C@]36[C@@H]4N(C[C@@]5(CC[C@@H]6OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C)CC)OC)O)O
Canonical Smiles
CCC(C)C(=O)OC1C2CC3C1C(CC2OC)(C4(C(C5C36C4N(CC5(CCC6OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C)CC)OC)O)O
Molecular Weight
752.390
Molecular Weight
752.9 g/mol
Molecular Formula
C41H56N2O11
Molecular Formula
C41H56N2O11
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.637
Quantitative Estimate Of Drug Likeness（Qed）
0.247