ITCMDBv1
IngredientID 16743

Deoxyharringtonine

C28H37NO8

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 7Ingredient: 1Target: 2Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16743
Core Entity Id
21780
Source Entity Count
1
Preferred Name
Deoxyharringtonine
Name En
Pubchem Id
285342
Smiles Canonical
CC(C)CCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O
Molecular Formula
C28H37NO8
Molecular Weight
515.6030
Inchikey
WRCBXHDQHPUVHW-QKBZBAIHSA-N
Inchi
InChI=1S/C28H37NO8/c1-17(2)6-9-28(32,15-23(30)34-4)26(31)37-25-22(33-3)14-27-8-5-10-29(27)11-7-18-12-20-21(36-16-35-20)13-19(18)24(25)27/h12-14,17,24-25,32H,5-11,15-16H2,1-4H3/t24-,25-,27+,28-/m1/s1
Isomeric Smiles
CC(C)CC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O
Cas Id
36804-95-2
Ob Score
39.2740
Mol Logp
3.0757
Num H Donors
1
Num H Acceptors
9
Num Rotatable Bonds
8
Drug Likeness
0.5230
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Deoxyharringtonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Deoxyharringtonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deoxyharringtonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Deoxyharringtonine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Deoxyharringtonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbutyl)butanedioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbutyl)butanedioate
Role
alias
Source
HERB_v2
Preferred
No
Name
36804-95-2
Role
alias
Source
HERB_v2
Preferred
No
Name
36804-95-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL297877
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL297877
Role
alias
Source
HERB_v2
Preferred
No
Name
Cephalotaxine, 4-methyl-, 2-hydroxy-2-(3-methylbutyl)butanedioate (ester), (3(R))-
Role
alias
Source
TCMBank
Preferred
No
Name
Cephalotaxine, 4-methyl-2-hydroxy-2-(3-methylbutyl)butanedioate (ester), (3(R))- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
DA-51776
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-51776
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401315969
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401315969
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-133900
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-133900
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 142196
Role
alias
Source
TCMBank
Preferred
No
Name
NSC142196
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC142196
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL146019
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL146019
Role
alias
Source
itcmdb_public
Preferred
No
Name
deoxyharringtonine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbutyl)butanedioate36804-95-2CHEMBL297877Cephalotaxine, 4-methyl-, 2-hydroxy-2-(3-methylbutyl)butanedioate (ester), (3(R))-Cephalotaxine, 4-methyl-2-hydroxy-2-(3-methylbutyl)butanedioate (ester), (3(R))- (9CI)DA-51776DTXSID401315969HY-133900NSC 142196NSC142196SCHEMBL146019

Cross References

Trusted external identifiers retained for this final record.

Cas
36804-95-2
Herb
HBIN023368
Npass
NPC47452
Tcmid
5180
Tcmsp
MOL005317
Sym Map
SMIT07094SMIT14998
Tcm Id
19924223745002
Pub Chem
2853425684094998476
Tcmbank
TCMBANKIN002133
Etcm Ingredient
Deoxyharringtonine
Itcmdb Generated
ITX-INGREDIENT-1C639620B68A

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H37NO8/c1-17(2)6-9-28(32,15-23(30)34-4)26(31)37-25-22(33-3)14-27-8-5-10-29(27)11-7-18-12-20-21(36-16-35-20)13-19(18)24(25)27/h12-14,17,24-25,32H,5-11,15-16H2,1-4H3/t24-,25-,27+,28-/m1/s1
Mol Wt
515.6030000000005
Cas Id
36804-95-2
Smiles
CC(C)CCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O
Mol Log P
3.075700000000002
Version
v1,v2
In Ch Ikey
WRCBXHDQHPUVHW-QKBZBAIHSA-N
Ob Score
39.27439.2744398839.27444
Suppress
1
Num Hdonors
1
Drug Likeness
0.523
Num Hacceptors
9
Isomeric Smiles
CC(C)CC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O
Molecule Weight
515.66
Canonical Smiles
CC(C)CCC(CC(=O)OC)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O
Herb Alias Names
36804-95-21-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R)-2-hydroxy-2-(3-methylbutyl)butanedioateSCHEMBL146019CHEMBL297877DTXSID401315969NSC142196NSC-142196DA-51776HY-133900
Molecular Weight
515.250
Molecular Weight
515.6
Molecule Formula
C28H37NO8
Molecular Formula
C28H37NO8
Molecular Formula
C28H37NO8
Molecular Formula
C28H37NO8
Num Rotatable Bonds
8
Link Ingredient Id
7094.0
Fda Maximum Daily Dose (Fdamdd)
0.942
Quantitative Estimate Of Drug Likeness（Qed）
0.523