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
- 38764
- Core Entity Id
- 67703
- Source Entity Count
- 1
- Preferred Name
- 15-o-deacetyl-15-o-methylnimbolidin b
- Name En
- Pubchem Id
- 101266435
- Smiles Canonical
- CC=C(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C(C1(C)C4=C(C(CC4OC)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C)OC(=O)C)C
- Molecular Formula
- C37H50O11
- Molecular Weight
- 670.7960
- Inchikey
- MSOGCLLYGZKBRH-SQYBHLNFSA-N
- Inchi
- InChI=1S/C37H50O11/c1-11-19(2)34(41)48-33-31-32-35(6,18-45-31)27(46-21(4)38)16-28(47-22(5)39)36(32,7)26(15-29(40)43-10)37(33,8)30-20(3)24(14-25(30)42-9)23-12-13-44-17-23/h11-13,17,24-28,31-33H,14-16,18H2,1-10H3/b19-11+/t24-,25+,26-,27-,28+,31-,32+,33-,35-,36+,37-/m1/s1
- Isomeric Smiles
- C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@H]([C@]1(C)C4=C([C@@H](C[C@@H]4OC)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C)OC(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.4703
- Num H Donors
- 0
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
15-O-Deacetyl-15-O-methylnimbolidin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
15-O-Deacetyl-15-O-methylnimbolidin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
15-o-deacetyl-15-o-methylnimbolidin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
15-o-deacetyl-15-o-methylnimbolidin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
苦楝实
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU LIAN SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinaberry-tree Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL4743852
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4743852
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苦楝实KU LIAN SHIChinaberry-tree FruitCHEMBL4743852
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001708
Npass
NPC16277
Tcmid
4752
Pub Chem
101266435
Tcmbank
TCMBANKIN038877
Etcm Ingredient
15-O-Deacetyl-15-O-methylnimbolidin B
Itcmdb Generated
ITX-INGREDIENT-9EE42E9A48C1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H50O11/c1-11-19(2)34(41)48-33-31-32-35(6,18-45-31)27(46-21(4)38)16-28(47-22(5)39)36(32,7)26(15-29(40)43-10)37(33,8)30-20(3)24(14-25(30)42-9)23-12-13-44-17-23/h11-13,17,24-28,31-33H,14-16,18H2,1-10H3/b19-11+/t24-,25+,26-,27-,28+,31-,32+,33-,35-,36+,37-/m1/s1
Mol Wt
670.7960000000003
Mol Log P
5.470300000000006
In Ch Ikey
MSOGCLLYGZKBRH-SQYBHLNFSA-N
Tcm Name
苦楝实
Tcm Name2
KU LIAN SHI
Mol2 Path
/TCM_database/2007_3d_all/04753.mol2
Reference
4528
Num Hdonors
0
Tcm Name En
Chinaberry-tree Fruit
Drug Likeness
0.143
Num Hacceptors
11
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@H]([C@]1(C)C4=C([C@@H](C[C@@H]4OC)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C)OC(=O)C)C
Canonical Smiles
CC=C(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C(C1(C)C4=C(C(CC4OC)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C)OC(=O)C)C
Herb Alias Names
CHEMBL4743852
Molecular Weight
670.340
Molecular Formula
C37H50O11
Molecular Formula
C37H50O11
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.982
Quantitative Estimate Of Drug Likeness（Qed）
0.143