Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 9Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4286
- Core Entity Id
- 7951
- Source Entity Count
- 1
- Preferred Name
- 3-demethylcolchicine
- Name En
- Pubchem Id
- 299664
- Smiles Canonical
- CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O
- Molecular Formula
- C21H23NO6
- Molecular Weight
- 385.4160
- Inchikey
- JRRUSQGIRBEMRN-HNNXBMFYSA-N
- Inchi
- InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1
- Isomeric Smiles
- CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O
- Cas Id
- 7336-33-6
- Ob Score
- 39.3430
- Mol Logp
- 2.5686
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Demethylcolchicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-Demethylcolchicine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-demethylcolchicine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-demethylcolchicine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-3-demethylcolchicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Demethyl Colchicine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Desmethylcolchicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Desmethylcolchicine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-Demethylcolchicine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-Demethylcolchicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
7336-33-6
Role
alias
Source
HERB_v2
Preferred
No
Name
7336-33-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Colchicine, O(3)-demethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Colchicine, O(3)-demethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Desmethylcolchicine
Role
alias
Source
HERB_v2
Preferred
No
Name
Desmethylcolchicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[(7S)-3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(7S)-3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
O3-Demethylcolchicine
Role
alias
Source
HERB_v2
Preferred
No
Name
O3-Demethylcolchicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-desmethylcolchicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acetamide, N-(5,6,7,9-tetrahydro-3-hydroxy-1,2,10-trimethoxy-9-oxobenzo(a)heptalen-7-yl)-, (S)
Role
alias
Source
TCMBank
Preferred
No
Name
Acetamide, N-(5,6,7,9-tetrahydro-3-hydroxy-1,2,10-trimethoxy-9-oxobenzo(a)heptalen-7-yl)-, (S)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoheptalen-9(5H)-one, 7-acetamido-6,7-dihydro-, L-
Role
alias
Source
TCMBank
Preferred
No
Name
COLCHICINE, 3-O-DEMETHYL-
Role
alias
Source
TCMBank
Preferred
No
Name
Colchiciine, 3-desmethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Colchicine, 2-demethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Colchicine, O(3)-demethyl- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Colchicine, O(sup 3)-demethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
N-(5,6,7,9-Tetrahydro-3-hydroxy-1,2,10-trimethoxy-9-oxobenzo(a)heptalen-7-yl)acetamide (S)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
N-[(7S)-3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide
Role
alias
Source
TCMBank
Preferred
No
Name
N-[(7S)-3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamide
Role
alias
Source
TCMBank
Preferred
No
Name
N-[(7S)-3-hydroxy-9-keto-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_001400
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 172946
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 50164
Role
alias
Source
TCMBank
Preferred
No
Name
O3-Demethyl colchicine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-3-demethylcolchicine3-Demethyl Colchicine3-Desmethylcolchicine3-O-Demethylcolchicine7336-33-6Colchicine, O(3)-demethyl-DesmethylcolchicineN-[(7S)-3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamideO3-DemethylcolchicineAcetamide, N-(5,6,7,9-tetrahydro-3-hydroxy-1,2,10-trimethoxy-9-oxobenzo(a)heptalen-7-yl)-, (S)Acetamide, N-(5,6,7,9-tetrahydro-3-hydroxy-1,2,10-trimethoxy-9-oxobenzo(a)heptalen-7-yl)-, (S)- (9CI)Benzoheptalen-9(5H)-one, 7-acetamido-6,7-dihydro-, L-COLCHICINE, 3-O-DEMETHYL-Colchiciine, 3-desmethyl-Colchicine, 2-demethyl-Colchicine, O(3)-demethyl- (8CI)Colchicine, O(sup 3)-demethyl-N-(5,6,7,9-Tetrahydro-3-hydroxy-1,2,10-trimethoxy-9-oxobenzo(a)heptalen-7-yl)acetamide (S)- (9CI)N-[(7S)-3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamideN-[(7S)-3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]ethanamideN-[(7S)-3-hydroxy-9-keto-1,2,10-trimethoxy-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamideNCI60_001400NSC 172946NSC 50164O3-Demethyl colchicine
Cross References
Trusted external identifiers retained for this final record.
Cas
7336-33-6
Herb
HBIN008424HBIN008438
Npass
NPC66678
Tcmsp
MOL009458
Sym Map
SMIT10583
Tcm Id
814524330
Pub Chem
299664
Tcmbank
TCMBANKIN058967
Etcm Ingredient
3-Demethylcolchicine
Itcmdb Generated
ITX-INGREDIENT-4A4B9F75E390
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-17(25)20(27-3)21(28-4)19(12)13-6-8-18(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1
Mol Wt
385.4160000000001
Cas Id
7336-33-6
Smiles
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O
Mol Log P
2.568600000000001
Version
v1,v2
In Ch Ikey
JRRUSQGIRBEMRN-HNNXBMFYSA-N
Ob Score
39.34339.34322894
Suppress
0
Num Hdonors
2
Drug Likeness
0.84
Num Hacceptors
6
Isomeric Smiles
CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O
Molecule Weight
385.45
Canonical Smiles
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O
Herb Alias Names
3-Desmethylcolchicine7336-33-63-Demethyl Colchicine(-)-3-demethylcolchicineO3-Demethylcolchicine3-O-DemethylcolchicineColchicine, O(3)-demethyl-N-[(7S)-3-hydroxy-1,2,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamideDesmethylcolchicine
Molecular Weight
385.150
Molecular Weight
385.4 g/mol
Molecular Formula
C21H23NO6
Molecular Formula
C21H23NO6
Molecular Formula
C21H23NO6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.701
Quantitative Estimate Of Drug Likeness（Qed）
0.840