Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22649
- Core Entity Id
- 28360
- Source Entity Count
- 1
- Preferred Name
- Isoharringtonine
- Name En
- Pubchem Id
- 73492
- Smiles Canonical
- CC(C)CCC(C(C(=O)OC)O)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O
- Molecular Formula
- C28H37NO9
- Molecular Weight
- 531.6020
- Inchikey
- CAOHZEUEVKYHPF-XWHOPEMDSA-N
- Inchi
- InChI=1S/C28H37NO9/c1-16(2)6-9-28(33,24(30)25(31)35-4)26(32)38-23-21(34-3)14-27-8-5-10-29(27)11-7-17-12-19-20(37-15-36-19)13-18(17)22(23)27/h12-14,16,22-24,30,33H,5-11,15H2,1-4H3/t22-,23-,24-,27+,28-/m1/s1
- Isomeric Smiles
- CC(C)CC[C@@]([C@@H](C(=O)OC)O)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0465
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoharringtonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoharringtonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoharringtonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isoharringtonine
Role
preferred
Source
TCMBank
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,3S)-2,3-dihydroxy-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,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate
Role
alias
Source
HERB_v2
Preferred
No
Name
26833-86-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
26833-86-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methylcephalotaxine 2,3-dihydroxy-2-(3-methylbutyl)butanedioate ester
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methylcephalotaxine 2,3-dihydroxy-2-(3-methylbutyl)butanedioate ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cephalotaxine, 4-methyl (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cephalotaxine, 4-methyl (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester)
Role
alias
Source
HERB_v2
Preferred
No
Name
Cephalotaxine, 4-methyl-2,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester), (3-(2R,3S))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cephalotaxine, 4-methyl-2,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester), (3-(2R,3S))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 141634
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 141634
Role
alias
Source
itcmdb_public
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,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate26833-86-34-Methylcephalotaxine 2,3-dihydroxy-2-(3-methylbutyl)butanedioate esterCephalotaxine, 4-methyl (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester)Cephalotaxine, 4-methyl-2,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester), (3-(2R,3S))-NSC 141634
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030790
Tcmid
11446
Tcm Id
1837823004230053423
Pub Chem
73492
Tcmbank
TCMBANKIN018967
Etcm Ingredient
Isoharringtonine
Itcmdb Generated
ITX-INGREDIENT-5DF131DE97BF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H37NO9/c1-16(2)6-9-28(33,24(30)25(31)35-4)26(32)38-23-21(34-3)14-27-8-5-10-29(27)11-7-17-12-19-20(37-15-36-19)13-18(17)22(23)27/h12-14,16,22-24,30,33H,5-11,15H2,1-4H3/t22-,23-,24-,27+,28-/m1/s1
Mol Wt
531.6020000000005
Smiles
CC(C)CCC(C(C(=O)OC)O)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O
Mol Log P
2.0465
In Ch Ikey
CAOHZEUEVKYHPF-XWHOPEMDSA-N
Num Hdonors
2
Drug Likeness
0.482
Num Hacceptors
10
Isomeric Smiles
CC(C)CC[C@@]([C@@H](C(=O)OC)O)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O
Canonical Smiles
CC(C)CCC(C(C(=O)OC)O)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O
Herb Alias Names
26833-86-3NSC 1416341-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,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioateNSC141634Cephalotaxine, 4-methyl (2R,3S)-2,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester)Cephalotaxine, 4-methyl-2,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester), (3-(2R,3S))-4-Methylcephalotaxine 2,3-dihydroxy-2-(3-methylbutyl)butanedioate esterCephalotaxine, 4-methyl 2,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester), (3(2R,3S))-Cephalotaxine, 4-methyl 2,3-dihydroxy-2-(3-methylbutyl)butanedioate (ester), [3(2R,3S)]-
Molecular Weight
531.250
Molecular Weight
531.6 g/mol
Molecular Formula
C28H37NO9
Molecular Formula
C28H37NO9
Molecular Formula
C28H37NO9
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.925
Quantitative Estimate Of Drug Likeness（Qed）
0.482