Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38521
- Core Entity Id
- 65504
- Source Entity Count
- 1
- Preferred Name
- 14-demethyl-14-isobutyrylanhweidelphinine
- Name En
- Pubchem Id
- 12149338
- Smiles Canonical
- CC1CC(=O)N(C1=O)C2=CC=CC=C2C(=O)OCC34CCC(C56C3C(C(C5N=C4)(C7(CC(C8CC6C7C8OC(=O)C(C)C)OC)O)O)OC)OC
- Molecular Formula
- C38H48N2O11
- Molecular Weight
- 708.8050
- Inchikey
- INAJTNNYZLKVBQ-XTMNUMTLSA-N
- Inchi
- InChI=1S/C38H48N2O11/c1-18(2)32(43)51-28-21-14-22-27(28)36(45,15-24(21)47-4)38(46)30(49-6)29-35(12-11-25(48-5)37(22,29)34(38)39-16-35)17-50-33(44)20-9-7-8-10-23(20)40-26(41)13-19(3)31(40)42/h7-10,16,18-19,21-22,24-25,27-30,34,45-46H,11-15,17H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,34?,35-,36+,37-,38+/m0/s1
- Isomeric Smiles
- C[C@H]1CC(=O)N(C1=O)C2=CC=CC=C2C(=O)OC[C@@]34CC[C@@H]([C@@]56[C@@H]3[C@@H]([C@@](C5N=C4)([C@]7(C[C@@H]([C@H]8C[C@@H]6[C@@H]7[C@H]8OC(=O)C(C)C)OC)O)O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.3368
- Num H Donors
- 2
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
14-demethyl-14-isobutyrylanhweidelphinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
14-demethyl-14-isobutyrylanhweidelphinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
14-demethyl-14-isobutyrylanhweidelphinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001403
Tcmid
5082
Pub Chem
12149338
Tcmbank
TCMBANKIN047856
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H48N2O11/c1-18(2)32(43)51-28-21-14-22-27(28)36(45,15-24(21)47-4)38(46)30(49-6)29-35(12-11-25(48-5)37(22,29)34(38)39-16-35)17-50-33(44)20-9-7-8-10-23(20)40-26(41)13-19(3)31(40)42/h7-10,16,18-19,21-22,24-25,27-30,34,45-46H,11-15,17H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,34?,35-,36+,37-,38+/m0/s1
Mol Wt
708.8050000000004
Smiles
CC1CC(=O)N(C1=O)C2=CC=CC=C2C(=O)OCC34CCC(C56C3C(C(C5N=C4)(C7(CC(C8CC6C7C8OC(=O)C(C)C)OC)O)O)OC)OC
Mol Log P
2.336800000000002
In Ch Ikey
INAJTNNYZLKVBQ-XTMNUMTLSA-N
Mol2 Path
/TCM_database/2007_3d_all/05083.mol2
Reference
3831
Num Hdonors
2
Drug Likeness
0.285
Num Hacceptors
12
Isomeric Smiles
C[C@H]1CC(=O)N(C1=O)C2=CC=CC=C2C(=O)OC[C@@]34CC[C@@H]([C@@]56[C@@H]3[C@@H]([C@@](C5N=C4)([C@]7(C[C@@H]([C@H]8C[C@@H]6[C@@H]7[C@H]8OC(=O)C(C)C)OC)O)O)OC)OC
Canonical Smiles
CC1CC(=O)N(C1=O)C2=CC=CC=C2C(=O)OCC34CCC(C56C3C(C(C5N=C4)(C7(CC(C8CC6C7C8OC(=O)C(C)C)OC)O)O)OC)OC
Molecular Formula
C38H48N2O11
Molecular Formula
C38H48N2O11
Num Rotatable Bonds
9