Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27634
- Core Entity Id
- 33900
- Source Entity Count
- 1
- Preferred Name
- Niloticin acetate
- Name En
- Pubchem Id
- 4680463
- Smiles Canonical
- CC(CC(C1C(O1)(C)C)OC(=O)C)C2CCC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C
- Molecular Formula
- C32H50O4
- Molecular Weight
- 498.7480
- Inchikey
- KFPACOJXQVOAQP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C32H50O4/c1-19(18-24(35-20(2)33)27-29(5,6)36-27)21-12-16-32(9)23-10-11-25-28(3,4)26(34)14-15-30(25,7)22(23)13-17-31(21,32)8/h10,19,21-22,24-25,27H,11-18H2,1-9H3
- Isomeric Smiles
- CC(CC(C1C(O1)(C)C)OC(=O)C)C2CCC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.2960
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Niloticin acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Niloticin acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Niloticin acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Niloticin acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
长叶宽木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG YE KUAN MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
长叶宽木CHANG YE KUAN MU
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036985
Tcmid
15590
Pub Chem
4680463
Tcmbank
TCMBANKIN039871
Etcm Ingredient
Niloticin acetate
Itcmdb Generated
ITX-INGREDIENT-4E7442F8CB70
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H50O4/c1-19(18-24(35-20(2)33)27-29(5,6)36-27)21-12-16-32(9)23-10-11-25-28(3,4)26(34)14-15-30(25,7)22(23)13-17-31(21,32)8/h10,19,21-22,24-25,27H,11-18H2,1-9H3
Mol Wt
498.7480000000004
Mol Log P
7.296000000000009
In Ch Ikey
KFPACOJXQVOAQP-UHFFFAOYSA-N
Tcm Name
长叶宽木
Tcm Name2
CHANG YE KUAN MU
Mol2 Path
/TCM_database/2007_3d_all/15599.mol2
Reference
2663, 2664, 2665
Num Hdonors
0
Drug Likeness
0.227
Num Hacceptors
4
Isomeric Smiles
CC(CC(C1C(O1)(C)C)OC(=O)C)C2CCC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C
Canonical Smiles
CC(CC(C1C(O1)(C)C)OC(=O)C)C2CCC3(C2(CCC4C3=CCC5C4(CCC(=O)C5(C)C)C)C)C
Molecular Weight
498.370
Molecular Formula
C32H50O4
Molecular Formula
C32H50O4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.683
Quantitative Estimate Of Drug Likeness（Qed）
0.227