Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27371
- Core Entity Id
- 33609
- Source Entity Count
- 1
- Preferred Name
- Neoharringtonine
- Name En
- Pubchem Id
- 9984646
- Smiles Canonical
- COC1=CC23CCCN2CCC4=CC5=C(C=C4C3C1OC(=O)C(CC6=CC=CC=C6)(CC(=O)OC)O)OCO5
- Molecular Formula
- C30H33NO8
- Molecular Weight
- 535.5930
- Inchikey
- RPOSUQSMDAYSCJ-SHHHLKPLSA-N
- Inchi
- InChI=1S/C30H33NO8/c1-35-24-16-29-10-6-11-31(29)12-9-20-13-22-23(38-18-37-22)14-21(20)26(29)27(24)39-28(33)30(34,17-25(32)36-2)15-19-7-4-3-5-8-19/h3-5,7-8,13-14,16,26-27,34H,6,9-12,15,17-18H2,1-2H3/t26-,27-,29+,30-/m1/s1
- Isomeric Smiles
- COC1=C[C@]23CCCN2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1OC(=O)[C@@](CC6=CC=CC=C6)(CC(=O)OC)O)OCO5
- Cas Id
- Ob Score
- Mol Logp
- 2.8822
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neoharringtonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neoharringtonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neoharringtonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
neoharringtonine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036641
Tcmid
15395
Tcm Id
212482368
Pub Chem
9984646
Tcmbank
TCMBANKIN020463
Etcm Ingredient
Neoharringtonine
Itcmdb Generated
ITX-INGREDIENT-906E18BD8CD9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H33NO8/c1-35-24-16-29-10-6-11-31(29)12-9-20-13-22-23(38-18-37-22)14-21(20)26(29)27(24)39-28(33)30(34,17-25(32)36-2)15-19-7-4-3-5-8-19/h3-5,7-8,13-14,16,26-27,34H,6,9-12,15,17-18H2,1-2H3/t26-,27-,29+,30-/m1/s1
Mol Wt
535.5930000000003
Smiles
COC1=CC23CCCN2CCC4=CC5=C(C=C4C3C1OC(=O)C(CC6=CC=CC=C6)(CC(=O)OC)O)OCO5
Mol Log P
2.882200000000001
In Ch Ikey
RPOSUQSMDAYSCJ-SHHHLKPLSA-N
Num Hdonors
1
Drug Likeness
0.536
Num Hacceptors
9
Isomeric Smiles
COC1=C[C@]23CCCN2CCC4=CC5=C(C=C4[C@@H]3[C@@H]1OC(=O)[C@@](CC6=CC=CC=C6)(CC(=O)OC)O)OCO5
Canonical Smiles
COC1=CC23CCCN2CCC4=CC5=C(C=C4C3C1OC(=O)C(CC6=CC=CC=C6)(CC(=O)OC)O)OCO5
Molecular Weight
535.220
Molecular Weight
535.6 g/mol
Molecular Formula
C30H33NO8
Molecular Formula
C30H33NO8
Molecular Formula
C30H33NO8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.951
Quantitative Estimate Of Drug Likeness（Qed）
0.536