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
- 38520
- Core Entity Id
- 65501
- Source Entity Count
- 1
- Preferred Name
- 14-demethyl-14-acet ylanhweidelphinine
- Name En
- Pubchem Id
- 12149339
- Smiles Canonical
- CC1CC(=O)N(C1=O)C2=CC=CC=C2C(=O)OCC34CCC(C56C3C(C(C5N=C4)(C7(CC(C8CC6C7C8OC(=O)C)OC)O)O)OC)OC
- Molecular Formula
- C36H44N2O11
- Molecular Weight
- 680.7510
- Inchikey
- FOPKCIPFTIDUJD-JUFFOQISSA-N
- Inchi
- InChI=1S/C36H44N2O11/c1-17-12-25(40)38(30(17)41)22-9-7-6-8-19(22)31(42)48-16-33-11-10-24(46-4)35-21-13-20-23(45-3)14-34(43,26(21)27(20)49-18(2)39)36(44,32(35)37-15-33)29(47-5)28(33)35/h6-9,15,17,20-21,23-24,26-29,32,43-44H,10-14,16H2,1-5H3/t17-,20+,21+,23-,24-,26+,27-,28+,29-,32?,33-,34+,35-,36+/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)OC)O)O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.7007
- Num H Donors
- 2
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
14-demethyl-14-acet ylanhweidelphinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
14-demethyl-14-acet ylanhweidelphinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
14-demethyl-14-acet ylanhweidelphinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001402
Tcmid
5055
Pub Chem
12149339
Tcmbank
TCMBANKIN008529
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H44N2O11/c1-17-12-25(40)38(30(17)41)22-9-7-6-8-19(22)31(42)48-16-33-11-10-24(46-4)35-21-13-20-23(45-3)14-34(43,26(21)27(20)49-18(2)39)36(44,32(35)37-15-33)29(47-5)28(33)35/h6-9,15,17,20-21,23-24,26-29,32,43-44H,10-14,16H2,1-5H3/t17-,20+,21+,23-,24-,26+,27-,28+,29-,32?,33-,34+,35-,36+/m0/s1
Mol Wt
680.7510000000004
Smiles
CC1CC(=O)N(C1=O)C2=CC=CC=C2C(=O)OCC34CCC(C56C3C(C(C5N=C4)(C7(CC(C8CC6C7C8OC(=O)C)OC)O)O)OC)OC
Mol Log P
1.700700000000001
In Ch Ikey
FOPKCIPFTIDUJD-JUFFOQISSA-N
Num Hdonors
2
Drug Likeness
0.303
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)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)OC)O)O)OC)OC
Molecular Formula
C36H44N2O11
Molecular Formula
C36H44N2O11
Num Rotatable Bonds
8