Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28496
- Core Entity Id
- 34859
- Source Entity Count
- 1
- Preferred Name
- Omaine
- Name En
- Pubchem Id
- 220401
- Smiles Canonical
- CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
- Molecular Formula
- C21H25NO5
- Molecular Weight
- 371.4330
- Inchikey
- NNJPGOLRFBJNIW-HNNXBMFYSA-N
- Inchi
- InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1
- Isomeric Smiles
- CN[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
- Cas Id
- 207-514-6
- Ob Score
- 26.5980
- Mol Logp
- 2.9549
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8720
- Polar Surface Area
- 66.0200
- Molecular Volume
- 304.2400
- Alogp
- 2.4540
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Omaine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Omaine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Omaine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-Demecolcine
Role
alias
Source
itcmdb_public
Preferred
No
Name
477-30-5
Role
alias
Source
HERB_v2
Preferred
No
Name
477-30-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Colcemide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Colcemide
Role
alias
Source
HERB_v2
Preferred
No
Name
Colchamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Colchamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Demecolcin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Demecolcin
Role
alias
Source
HERB_v2
Preferred
No
Name
Demecolcine
Role
alias
Source
HERB_v2
Preferred
No
Name
Desmecolcine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Desmecolcine
Role
alias
Source
HERB_v2
Preferred
No
Name
Reichstein's F
Role
alias
Source
HERB_v2
Preferred
No
Name
Reichstein's F
Role
alias
Source
itcmdb_public
Preferred
No
Name
Substance F
Role
alias
Source
itcmdb_public
Preferred
No
Name
Substance F
Role
alias
Source
HERB_v2
Preferred
No
Name
colcemid
Role
alias
Source
HERB_v2
Preferred
No
Name
colcemid
Role
alias
Source
itcmdb_public
Preferred
No
Name
秋水仙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIU SHUI XIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Meadow Saffron
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Colchamine
Role
alias
Source
TCMBank
Preferred
No
Name
(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-5,6,7-trihydrobenzo[a]heptalen-9-on e
Role
alias
Source
TCMBank
Preferred
No
Name
(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydrobenzo[a]heptalen-9(5H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
(7S)-7-(methylamino)-1,2,3,10-tetrakis(methyloxy)-6,7-dihydrobenzo[a]heptalen-9(5H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-1,2,3,10-Tetramethoxy-7-(methylamino)-6,7-dihydrobenzo[a]heptalen-9(5H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-1,2,3,10-tetramethoxy-7-methylamino-6,7-dihydro-5H-benzo[a]heptalen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-6,7-dihydro-1,2,3,10-tetramethoxy-7-(methylamino)benzo[a]heptalen-9(5H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,3,10-Tetramethoxy-7-(methylamino)-6,7-dihydrobenzo[a]heptalen-9(5H)-one #
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,3,10-Tetramethoxy-7-methylamino-6,7-dihydro-5H-benzo[a]heptalen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,3,10-Tetramethoxy-7-methylamino-6,7-dihydro-5H-benzo[a]heptalen-9-one (Demecolcine)
Role
alias
Source
TCMBank
Preferred
No
Name
477D305
Role
alias
Source
TCMBank
Preferred
No
Name
6,2,3,10-tetramethoxy-7-(methylamino)-benzo[.alpha.]heptalen-9(5H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dihydro-1,2,3,10-Tetramethoxy-7-(Methylamino) Benzo (alpha) Heptalen-9(5H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dihydro-1,2,3,10-tetramethoxy-7-(methylamino)-benzo(a)heptalen-9(5H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
A827317
Role
alias
Source
TCMBank
Preferred
No
Name
AB0019718
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L58QT
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q698C
Role
alias
Source
TCMBank
Preferred
No
Name
ACM477305
Role
alias
Source
TCMBank
Preferred
No
Name
AK326020
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS002141248
Role
alias
Source
TCMBank
Preferred
No
Name
API0002097
Role
alias
Source
TCMBank
Preferred
No
Name
Alkaloid H 3
Role
alias
Source
TCMBank
Preferred
No
Name
Alkaloid H 3, from colchicum antumnale
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-1469
Role
alias
Source
TCMBank
Preferred
No
Name
BCBcMAP01_000022
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50014872
Role
alias
Source
TCMBank
Preferred
No
Name
BG00711418
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K38624570-001-10-7
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2822892
Role
alias
Source
TCMBank
Preferred
No
Name
Benzo[a]heptalen-9(5H)-one, 6,7-dihydro-1,2,3,10-tetramethoxy-7-(methylamino)-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzo[a]heptalen-9(5H)-one,7-dihydro-1,2,3,10-tetramethoxy-7-(methylamino)-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
C-12669
Role
alias
Source
TCMBank
Preferred
No
Name
C-21160
Role
alias
Source
TCMBank
Preferred
No
Name
C21H25NO5
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-477-30-5
Role
alias
Source
TCMBank
Preferred
No
Name
CC-26333
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 2764
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4393
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL312862
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5B3083
Role
alias
Source
TCMBank
Preferred
No
Name
Ciba 12669A
Role
alias
Source
TCMBank
Preferred
No
Name
Colcemid, N-methyl-N-deacetyl-colchicine
Role
alias
Source
TCMBank
Preferred
No
Name
Colcemid™ EUO masculine
Role
alias
Source
TCMBank
Preferred
No
Name
Colchamin
Role
alias
Source
TCMBank
Preferred
No
Name
Colchicine, 7-deacetamido-7-(methylamino)-
Role
alias
Source
TCMBank
Preferred
No
Name
Colchicine, N-deacetyl-N-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Colchicine, deacetyl-N-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Colchine, N-deacetyl-N-methyl
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_342
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_20342
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_75525
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID7020342
Role
alias
Source
TCMBank
Preferred
No
Name
Deacetyl-N-methylcolchicine
Role
alias
Source
TCMBank
Preferred
No
Name
Deacetylmethylcolchicine
Role
alias
Source
TCMBank
Preferred
No
Name
Demecolcina
Role
alias
Source
TCMBank
Preferred
No
Name
Demecolcina [INN-Spanish]
Role
alias
Source
TCMBank
Preferred
No
Name
Demecolcine [INN:BAN:DCF]
Role
alias
Source
TCMBank
Preferred
No
Name
Demecolcine solution, 10 mug/mL in HBSS, ACF Qualified, BioXtra
Role
alias
Source
TCMBank
Preferred
No
Name
Demecolcine, >=98% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
Demecolcine, >=98.0% (sum of enantiomers, HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
Demecolcine, Hybri-Max(TM), powder, gamma-irradiated, hybridoma tested
Role
alias
Source
TCMBank
Preferred
No
Name
Demecolcinum
Role
alias
Source
TCMBank
Preferred
No
Name
Demecolcinum [INN-Latin]
Role
alias
Source
TCMBank
Preferred
No
Name
Demicolcine
Role
alias
Source
TCMBank
Preferred
No
Name
Desacetylmethylcolchicine
Role
alias
Source
TCMBank
Preferred
No
Name
Desmecolchine
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-514-6
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0603112
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2230L17
Role
alias
Source
TCMBank
Preferred
No
Name
Isoquinoline,3,4-dihydro-6,7-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
KS-5002
Role
alias
Source
TCMBank
Preferred
No
Name
Kolchamin
Role
alias
Source
TCMBank
Preferred
No
Name
Kolchicin
Role
alias
Source
TCMBank
Preferred
No
Name
Kolchicin [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Kolkamin
Role
alias
Source
TCMBank
Preferred
No
Name
LS-7285
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-5448914877
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00075459
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001332501
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001332502
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002695919
Role
alias
Source
TCMBank
Preferred
No
Name
Methylcolchicine
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-002-507-437
Role
alias
Source
TCMBank
Preferred
No
Name
N-Deacetyl-N-methylcolchicine
Role
alias
Source
TCMBank
Preferred
No
Name
N-Deacetyl-N-methylcolchicine solution
Role
alias
Source
TCMBank
Preferred
No
Name
N-Desacetyl-N-methylcolchicine
Role
alias
Source
TCMBank
Preferred
No
Name
N-Desacetylmethylcolchicine
Role
alias
Source
TCMBank
Preferred
No
Name
N-INOOo pound-N-(1/4)x>>uCiE(R)IE(1/4)i
Role
alias
Source
TCMBank
Preferred
No
Name
N-INOOo pound-N-(1/4)x>>uCiE(R)IE(1/4)i EUO masculine
Role
alias
Source
TCMBank
Preferred
No
Name
N-Methyl-N-deacetylcolchicine
Role
alias
Source
TCMBank
Preferred
No
Name
N-Methyl-N-desacetylcolchicine
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00166035-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00166035-02
Role
alias
Source
TCMBank
Preferred
No
Name
NNJPGOLRFBJNIW-HNNXBMFYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-3096
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-403147
Role
alias
Source
TCMBank
Preferred
No
Name
Omain
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL8161
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000076
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000058249
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000841244
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000841244-3
Role
alias
Source
TCMBank
Preferred
No
Name
ST057181
Role
alias
Source
TCMBank
Preferred
No
Name
Santavy's substance F
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_112296
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-Z01IVE25KI
Role
alias
Source
TCMBank
Preferred
No
Name
V0182
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: L B677 MV&T&J CO1 DO1 EO1 JM1 NO1
Role
alias
Source
TCMBank
Preferred
No
Name
X 153
Role
alias
Source
TCMBank
Preferred
No
Name
Z01IVE25KI
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3872132
Role
alias
Source
TCMBank
Preferred
No
Name
cid_220401
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Demecolcine477-30-5ColcemideColchamineDemecolcinDemecolcineDesmecolcineReichstein's FSubstance Fcolcemid秋水仙QIU SHUI XIANMeadow Saffron(-)-Colchamine(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-5,6,7-trihydrobenzo[a]heptalen-9-on e(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one(7S)-1,2,3,10-tetramethoxy-7-(methylamino)-6,7-dihydrobenzo[a]heptalen-9(5H)-one(7S)-7-(methylamino)-1,2,3,10-tetrakis(methyloxy)-6,7-dihydrobenzo[a]heptalen-9(5H)-one(S)-1,2,3,10-Tetramethoxy-7-(methylamino)-6,7-dihydrobenzo[a]heptalen-9(5H)-one(S)-1,2,3,10-tetramethoxy-7-methylamino-6,7-dihydro-5H-benzo[a]heptalen-9-one(S)-6,7-dihydro-1,2,3,10-tetramethoxy-7-(methylamino)benzo[a]heptalen-9(5H)-one1,2,3,10-Tetramethoxy-7-(methylamino)-6,7-dihydrobenzo[a]heptalen-9(5H)-one #1,2,3,10-Tetramethoxy-7-methylamino-6,7-dihydro-5H-benzo[a]heptalen-9-one1,2,3,10-Tetramethoxy-7-methylamino-6,7-dihydro-5H-benzo[a]heptalen-9-one (Demecolcine)477D3056,2,3,10-tetramethoxy-7-(methylamino)-benzo[.alpha.]heptalen-9(5H)-one6,7-Dihydro-1,2,3,10-Tetramethoxy-7-(Methylamino) Benzo (alpha) Heptalen-9(5H)-one6,7-Dihydro-1,2,3,10-tetramethoxy-7-(methylamino)-benzo(a)heptalen-9(5H)-oneA827317AB0019718AC1L58QTAC1Q698CACM477305AK326020AKOS002141248API0002097Alkaloid H 3Alkaloid H 3, from colchicum antumnaleBB_NC-1469BCBcMAP01_000022BDBM50014872BG00711418BRD-K38624570-001-10-7BRN 2822892Benzo[a]heptalen-9(5H)-one, 6,7-dihydro-1,2,3,10-tetramethoxy-7-(methylamino)-, (S)-Benzo[a]heptalen-9(5H)-one,7-dihydro-1,2,3,10-tetramethoxy-7-(methylamino)-, (S)-C-12669C-21160C21H25NO5CAS-477-30-5CC-26333CCRIS 2764CHEBI:4393CHEMBL312862CTK5B3083Ciba 12669AColcemid, N-methyl-N-deacetyl-colchicineColcemid™ EUO masculineColchaminColchicine, 7-deacetamido-7-(methylamino)-Colchicine, N-deacetyl-N-methyl-Colchicine, deacetyl-N-methyl-Colchine, N-deacetyl-N-methylDSSTox_CID_342DSSTox_GSID_20342DSSTox_RID_75525DTXSID7020342Deacetyl-N-methylcolchicineDeacetylmethylcolchicineDemecolcinaDemecolcina [INN-Spanish]Demecolcine [INN:BAN:DCF]Demecolcine solution, 10 mug/mL in HBSS, ACF Qualified, BioXtraDemecolcine, >=98% (HPLC)Demecolcine, >=98.0% (sum of enantiomers, HPLC)Demecolcine, Hybri-Max(TM), powder, gamma-irradiated, hybridoma testedDemecolcinumDemecolcinum [INN-Latin]DemicolcineDesacetylmethylcolchicineDesmecolchineEINECS 207-514-6FT-0603112HMS2230L17Isoquinoline,3,4-dihydro-6,7-dimethoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-KS-5002KolchaminKolchicinKolchicin [Czech]KolkaminLS-7285MCULE-5448914877MFCD00075459MLS001332501MLS001332502MLS002695919MethylcolchicineMolPort-002-507-437N-Deacetyl-N-methylcolchicineN-Deacetyl-N-methylcolchicine solutionN-Desacetyl-N-methylcolchicineN-DesacetylmethylcolchicineN-INOOo pound-N-(1/4)x>>uCiE(R)IE(1/4)iN-INOOo pound-N-(1/4)x>>uCiE(R)IE(1/4)i EUO masculineN-Methyl-N-deacetylcolchicineN-Methyl-N-desacetylcolchicineNCGC00166035-01NCGC00166035-02NNJPGOLRFBJNIW-HNNXBMFYSA-NNSC-3096NSC-403147OmainSCHEMBL8161SMP1_000076SMR000058249SR-01000841244SR-01000841244-3ST057181Santavy's substance FTox21_112296UNII-Z01IVE25KIV0182WLN: L B677 MV&T&J CO1 DO1 EO1 JM1 NO1X 153Z01IVE25KIZINC3872132cid_220401
Cross References
Trusted external identifiers retained for this final record.
Hit
C0001
Herb
HBIN038088HBIN021258
Npass
NPC190931
Tcmid
3909
Tcmsp
MOL001884
Sym Map
SMIT04232SMIT14729
Tcm Id
553824588
Pub Chem
220401
Tcmbank
TCMBANKIN055473TCMBANKIN061381
Etcm Ingredient
Colchamine
Itcmdb Generated
ITX-INGREDIENT-213014846B40ITX-INGREDIENT-2E677BBE83A0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.80638
Jx
2.25856
Jy
2.36893
Bic
0.73625
Cic
0.9485
Phi
6.03738
Sic
0.80051
Log D
2.454
Sc 0
27
Sc 1
29
Sc 2
41
Type
Other ingredients
Alog P
2.454
Chi 0
19.5517
Chi 1
13.0868
Chi 2
10.9177
In Ch I
InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/t15-/m0/s1
Mol Wt
371.4330000000002
Pmi X
274.38
Cas Id
207-514-6
Energy
87.74
Sc 3 C
10
Sc 3 P
60
Smiles
C([H])([H])([H])Oc1c([H])c(C([H])([H])C([H])([H])[C@]([H])(N([H])C([H])([H])[H])C(=C([H])C(=O)C(OC([H])([H])[H])=C2[H])C3=C2[H])c3c(OC([H])([H])[H])c1OC([H])([H])[H]
Zagreb
140
Chi 3 C
1.55781
Chi 3 P
10.1931
Chi V 0
16.3422
Chi V 1
8.80815
Chi V 2
6.33869
Kappa 1
21.7027
Kappa 2
9.66686
Kappa 3
4.15999
Mol Log P
2.954900000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
106.512
Chi 3 Ch
0
Dipole X
-2.71927
Dipole Y
0.63685
Dipole Z
0.51373
Iac Mean
1.47073
In Ch Ikey
NNJPGOLRFBJNIW-HNNXBMFYSA-N
Is Chiral
0
Ob Score
26.59826.59806237
Suppress
0
Tcm Name
秋水仙
Admet Bbb
-0.437
Chi V 3 C
0.70096
Chi V 3 P
5.06898
Es Sum D O
12.557
Es Sum T N
0
E Adj Equ
387.726
E Adj Mag
521.319
Hba Count
5
Hbd Count
1
Iac Total
76.4781
Jurs Rasa
0.81915
Jurs Rncg
0.15564
Jurs Rncs
1.43422
Jurs Rpcg
0.22908
Jurs Rpcs
1.65988
Jurs Rpsa
0.18084
Jurs Sasa
562.865
Jurs Tasa
461.074
Jurs Tpsa
101.791
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
106.551
Shadow Xz
43.5721
Shadow Yz
36.5952
Shadow Nu
3.35147
Tcm Name2
QIU SHUI XIAN
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/1553.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.8397
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
22.066
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.6655
Kappa 2 Am
8.28909
Kappa 3 Am
3.4226
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
2
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.986
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.761
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.275
Es Sum Dss C
1.982
Es Sum S Ch3
8.209
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.325
Es Sum Sss N
0
Jurs Dpsa 1
31.2898
Jurs Dpsa 3
49.323
Jurs Fnsa 1
0.4722
Jurs Fnsa 2
-1.05119
Jurs Fnsa 3
-0.05954
Jurs Fpsa 1
0.52779
Jurs Fpsa 2
0.48049
Jurs Fpsa 3
0.02809
Jurs Pnsa 1
265.787
Jurs Pnsa 2
-591.674
Jurs Pnsa 3
-33.5085
Jurs Ppsa 1
297.077
Jurs Ppsa 3
15.8145
Jurs Wnsa 1
149.602
Jurs Wnsa 2
-333.033
Jurs Wnsa 3
-18.8607
Jurs Wpsa 1
167.214
Jurs Wpsa 3
8.90144
Num Pi Bonds
0
Tcm Name En
Meadow Saffron
Admet Psa 2 D
65.831
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.641
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.026
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
2.454
Admet Ext Ppb
-10.5756
Drug Likeness
0.872
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
4
Es Count S Ch3
5
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
18
Organic Count
27
Rad Of Gyration
3.02558
Shadow Xyfrac
0.63817
Shadow Xzfrac
0.75714
Shadow Yzfrac
0.73458
Strain Energy
39.6
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
371.173
Molecular Sasa
602.571
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8878
Shadow Ylength
12.0223
Shadow Zlength
4.14378
Admet Bbb Level
2
Isomeric Smiles
CN[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
Molecular Savol
525.868
Molecule Weight
371.47
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.12712
Admet Solubility
-4.222
Canonical Smiles
CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
Herb Alias Names
Demecolcinecolcemid477-30-5ColchamineDemecolcin(-)-DemecolcineReichstein's FColcemideDesmecolcineSubstance F
Minimized Energy
48.14
Molecular Weight
371.170
Molecular Volume
304.24
Molecular Weight
371.427
Molecule Formula
C21H25NO5
Num Macro Chains
0
Molecular Formula
C21H25NO5
Molecular Formula
C21H25NO5
Molecular Formula
C21H25NO5
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
82.7007
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.543
Admet Ext Hepatotoxic
4.46184
Admet Unknown Alog P98
0
Molecular Surface Area
400.85
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
66.02
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.137
Admet Ext Ppb Applicability#Md
13.1718
Fda Maximum Daily Dose (Fdamdd)
0.834
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.7147
Admet Ext Ppb Applicability#Mdpvalue
0.003065
Molecular Fractional Polar Surface Area
0.164
Admet Ext Hepatotoxic Applicability#Md
10.8362
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000004
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.010298
Quantitative Estimate Of Drug Likeness（Qed）
0.872