ITCMDBv1
IngredientID 29802

Phyllanthin

C24H34O6

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29802
Core Entity Id
36308
Source Entity Count
1
Preferred Name
Phyllanthin
Name En
Pubchem Id
358901
Smiles Canonical
COCC(CC1=CC(=C(C=C1)OC)OC)C(CC2=CC(=C(C=C2)OC)OC)COC
Molecular Formula
C24H34O6
Molecular Weight
418.5300
Inchikey
KFLQGJQSLUYUBF-WOJBJXKFSA-N
Inchi
InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m1/s1
Isomeric Smiles
COC[C@@H](CC1=CC(=C(C=C1)OC)OC)[C@H](CC2=CC(=C(C=C2)OC)OC)COC
Cas Id
10351-88-9
Ob Score
33.3100
Mol Logp
4.0314
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
13
Drug Likeness
0.4900
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Phyllanthin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phyllanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phyllanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phyllanthin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phyllanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
LAO POZI ZHEN XIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(2R,3R)-Phyllanthin
Role
alias
Source
TCMBank
Preferred
No
Name
10351-88-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
10351-88-9
Role
alias
Source
TCMBank
Preferred
No
Name
10351-88-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2R,3R)-3-[(3,4-DIMETHOXYPHENYL)METHYL]-4-METHOXY-2-(METHOXYMETHYL)BUTYL]-1,2-DIMETHOXYBENZENE
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(2S,3S)-3-(3,4-dimethoxybenzyl)-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxy-benzene
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxy-benzene
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
75O1TFF47Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
75O1TFF47Z
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50292477
Role
alias
Source
TCMBank
Preferred
No
Name
C10746
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:8177
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8177
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL453568
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-1843058440
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001857
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-742-578
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00384604-01!4-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_005684
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_005684
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_005684
Role
alias
Source
HERB_v2
Preferred
No
Name
NP-010569
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-619043
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC619043
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC619043
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL503799
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-75O1TFF47Z
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-75O1TFF47Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC5879645
Role
alias
Source
TCMBank
Preferred
No
Name
phyllanthin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

LAO POZI ZHEN XIAN(2R,3R)-Phyllanthin10351-88-94-[(2R,3R)-3-[(3,4-DIMETHOXYPHENYL)METHYL]-4-METHOXY-2-(METHOXYMETHYL)BUTYL]-1,2-DIMETHOXYBENZENE4-[(2S,3S)-3-(3,4-dimethoxybenzyl)-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxy-benzene4-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxy-benzene4-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene75O1TFF47ZBDBM50292477C10746CHEBI:8177CHEMBL453568MCULE-1843058440MEGxp0_001857MolPort-001-742-578NCGC00384604-01!4-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzeneNCI60_005684NP-010569NSC-619043NSC619043SCHEMBL503799UNII-75O1TFF47ZZINC5879645

Cross References

Trusted external identifiers retained for this final record.

Cas
10351-88-9
Herb
HBIN039724
Npass
NPC81067
Tcmid
17201
Tcmsp
MOL006812
Sym Map
SMIT08374SMIT17205
Pub Chem
3589019953821
Tcmbank
TCMBANKIN049638
Etcm Ingredient
Phyllanthin
Itcmdb Generated
ITX-INGREDIENT-12014409B892

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m1/s1
Mol Wt
418.5300000000002
Cas Id
10351-88-9
Mol Log P
4.031400000000003
Version
v1,v2
In Ch Ikey
KFLQGJQSLUYUBF-WOJBJXKFSA-N
Ob Score
33.3133.3104116733.310412
Suppress
1
Tcm Name2
LAO POZI ZHEN XIAN
Mol2 Path
/TCM_database/2007_3d_all/17215.mol2
Reference
658
Num Hdonors
0
Drug Likeness
0.49
Num Hacceptors
6
Isomeric Smiles
COC[C@@H](CC1=CC(=C(C=C1)OC)OC)[C@H](CC2=CC(=C(C=C2)OC)OC)COC
Molecule Weight
418.58
Canonical Smiles
COCC(CC1=CC(=C(C=C1)OC)OC)C(CC2=CC(=C(C=C2)OC)OC)COC
Herb Alias Names
10351-88-9UNII-75O1TFF47ZNSC-61904375O1TFF47ZNSC619043CHEBI:81774-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzeneNSC 619043NCI60_005684
Molecular Weight
418.240
Molecular Weight
418.52
Molecular Formula
C24H34O6
Molecular Formula
C24H34O6
Num Rotatable Bonds
13
Link Ingredient Id
8374.0
Fda Maximum Daily Dose (Fdamdd)
0.036
Quantitative Estimate Of Drug Likeness（Qed）
0.490