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
- 39424
- Core Entity Id
- 73478
- Source Entity Count
- 1
- Preferred Name
- 1-deoxy-3-methacrylyl-11-methoxymeliacar-pinin
- Name En
- Pubchem Id
- 10770142
- Smiles Canonical
- CC(=C)C(=O)OC1CCC23COC(C2C4(C(C5C3C1(CO5)C)OC6(C4(C7CC6C8(C=COC8O7)O)O)C)C)(C(=O)OC)OC
- Molecular Formula
- C32H42O12
- Molecular Weight
- 618.6760
- Inchikey
- BEIWMOACIUFCEW-URCQIKFDSA-N
- Inchi
- InChI=1S/C32H42O12/c1-15(2)22(33)42-17-8-9-29-14-41-31(38-7,24(34)37-6)23(29)27(4)21(19-20(29)26(17,3)13-40-19)44-28(5)16-12-18(32(27,28)36)43-25-30(16,35)10-11-39-25/h10-11,16-21,23,25,35-36H,1,8-9,12-14H2,2-7H3/t16?,17-,18+,19-,20+,21-,23+,25+,26-,27-,28-,29-,30+,31+,32+/m1/s1
- Isomeric Smiles
- CC(=C)C(=O)O[C@@H]1CC[C@]23CO[C@@]([C@H]2[C@]4([C@@H]([C@H]5[C@H]3[C@@]1(CO5)C)O[C@]6([C@@]4([C@@H]7CC6[C@]8(C=CO[C@H]8O7)O)O)C)C)(C(=O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.3662
- Num H Donors
- 2
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Deoxy-3-Methacrylyl-11-Methoxymeliacar-Pinin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Deoxy-3-methacrylyl-11-methoxymeliacarpinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-deoxy-3-methacrylyl-11-methoxymeliacar-pinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-deoxy-3-methacrylyl-11-methoxymeliacar-pinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-deoxy-3-methacrylyl-11-methoxymeliacar-pinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1-Deoxy-3-methacrylyl-11-methoxymeliacarpinin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002475
Tcmid
5193
Sym Map
SMIT20209
Pub Chem
10770142
Tcmbank
TCMBANKIN019863
Etcm Ingredient
1-Deoxy-3-methacrylyl-11-methoxymeliacarpinin
Itcmdb Generated
ITX-INGREDIENT-8539AC3D0905ITX-INGREDIENT-967B6337439F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C32H42O12/c1-15(2)22(33)42-17-8-9-29-14-41-31(38-7,24(34)37-6)23(29)27(4)21(19-20(29)26(17,3)13-40-19)44-28(5)16-12-18(32(27,28)36)43-25-30(16,35)10-11-39-25/h10-11,16-21,23,25,35-36H,1,8-9,12-14H2,2-7H3/t16?,17-,18+,19-,20+,21-,23+,25+,26-,27-,28-,29-,30+,31+,32+/m1/s1
Mol Wt
618.6760000000003
Smiles
CC(=C)C(=O)OC1CCC23COC(C2C4(C(C5C3C1(CO5)C)OC6(C4(C7CC6C8(C=COC8O7)O)O)C)C)(C(=O)OC)OC
Mol Log P
1.366200000000001
Version
v2
In Ch Ikey
BEIWMOACIUFCEW-URCQIKFDSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.346
Num Hacceptors
12
Isomeric Smiles
CC(=C)C(=O)O[C@@H]1CC[C@]23CO[C@@]([C@H]2[C@]4([C@@H]([C@H]5[C@H]3[C@@]1(CO5)C)O[C@]6([C@@]4([C@@H]7CC6[C@]8(C=CO[C@H]8O7)O)O)C)C)(C(=O)OC)OC
Canonical Smiles
CC(=C)C(=O)OC1CCC23COC(C2C4(C(C5C3C1(CO5)C)OC6(C4(C7CC6C8(C=COC8O7)O)O)C)C)(C(=O)OC)OC
Molecular Weight
618.270
Molecular Formula
C32H42O12
Molecular Formula
C32H42O12
Molecular Formula
C32H42O12
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.930
Quantitative Estimate Of Drug Likeness（Qed）
0.346