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: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27253
- Core Entity Id
- 33477
- Source Entity Count
- 1
- Preferred Name
- N-demethylnicaustrine
- Name En
- Pubchem Id
- 5316522
- Smiles Canonical
- CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO4)OC(=O)CC(C5=CC=CC=C5)NC)C)OC(=O)C6=CN=CC=C6)OC(=O)C
- Molecular Formula
- C42H52N2O11
- Molecular Weight
- 760.8810
- Inchikey
- MYTZQCJTTCFLHG-OOIXIFEWSA-N
- Inchi
- InChI=1S/C42H52N2O11/c1-23-31(51-24(2)45)19-29-35(52-25(3)46)37-41(7,17-16-32(42(37)22-50-42)54-33(48)20-30(43-8)27-13-10-9-11-14-27)38(55-39(49)28-15-12-18-44-21-28)36(53-26(4)47)34(23)40(29,5)6/h9-15,18,21,29-32,35-38,43H,16-17,19-20,22H2,1-8H3/t29-,30+,31-,32-,35+,36+,37-,38-,41+,42-/m0/s1
- Isomeric Smiles
- CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C[C@H](C5=CC=CC=C5)NC)C)OC(=O)C6=CN=CC=C6)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.2262
- Num H Donors
- 1
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Demethylnicaustrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-demethylnicaustrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-demethylnicaustrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
n-demethylnicaustrine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036490
Npass
NPC305026
Tcmid
5086
Pub Chem
5316522
Tcmbank
TCMBANKIN007636
Etcm Ingredient
N-Demethylnicaustrine
Itcmdb Generated
ITX-INGREDIENT-38CDB4464591
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H52N2O11/c1-23-31(51-24(2)45)19-29-35(52-25(3)46)37-41(7,17-16-32(42(37)22-50-42)54-33(48)20-30(43-8)27-13-10-9-11-14-27)38(55-39(49)28-15-12-18-44-21-28)36(53-26(4)47)34(23)40(29,5)6/h9-15,18,21,29-32,35-38,43H,16-17,19-20,22H2,1-8H3/t29-,30+,31-,32-,35+,36+,37-,38-,41+,42-/m0/s1
Mol Wt
760.8810000000003
Smiles
CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO4)OC(=O)CC(C5=CC=CC=C5)NC)C)OC(=O)C6=CN=CC=C6)OC(=O)C
Mol Log P
5.226200000000005
In Ch Ikey
MYTZQCJTTCFLHG-OOIXIFEWSA-N
Num Hdonors
1
Drug Likeness
0.145
Num Hacceptors
13
Isomeric Smiles
CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO4)OC(=O)C[C@H](C5=CC=CC=C5)NC)C)OC(=O)C6=CN=CC=C6)OC(=O)C
Canonical Smiles
CC1=C2C(C(C3(CCC(C4(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO4)OC(=O)CC(C5=CC=CC=C5)NC)C)OC(=O)C6=CN=CC=C6)OC(=O)C
Molecular Weight
746.340
Molecular Formula
C41H50N2O11
Molecular Formula
C42H52N2O11
Molecular Formula
C42H52N2O11
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.972
Quantitative Estimate Of Drug Likeness（Qed）
0.152