Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25528
- Core Entity Id
- 31571
- Source Entity Count
- 1
- Preferred Name
- Mallotophilippen c
- Name En
- Pubchem Id
- 10050581
- Smiles Canonical
- CC(=CCCC(=CCC1=C(C(=C2C(=C1O)C=CC(O2)(C)C)C(=O)C=CC3=CC=C(C=C3)O)O)C)C
- Molecular Formula
- C30H34O5
- Molecular Weight
- 474.5970
- Inchikey
- UQKMLMDVZLCOFZ-FSQSZTKOSA-N
- Inchi
- InChI=1S/C30H34O5/c1-19(2)7-6-8-20(3)9-15-23-27(33)24-17-18-30(4,5)35-29(24)26(28(23)34)25(32)16-12-21-10-13-22(31)14-11-21/h7,9-14,16-18,31,33-34H,6,8,15H2,1-5H3/b16-12+,20-9+
- Isomeric Smiles
- CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C=CC(O2)(C)C)C(=O)/C=C/C3=CC=C(C=C3)O)O)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.1189
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mallotophilippen C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mallotophilippen c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mallotophilippen c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
mallotophilippen c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E)-1-(6-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-1-{6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl}-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-(6-((2E)-3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2,2-dimethylchromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
845733-71-3
Role
alias
Source
HERB_v2
Preferred
No
Name
845733-71-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66657
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66657
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135276
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135276
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E)-1-(6-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one(2E)-1-{6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl}-3-(4-hydroxyphenyl)prop-2-en-1-one(E)-1-(6-((2E)-3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2,2-dimethylchromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one(E)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one845733-71-3CHEBI:66657Q27135276
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034323
Npass
NPC97041
Tcmid
13428
Pub Chem
10050581
Tcmbank
TCMBANKIN044924
Etcm Ingredient
Mallotophilippen C
Itcmdb Generated
ITX-INGREDIENT-60EBD6A8BFC2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H34O5/c1-19(2)7-6-8-20(3)9-15-23-27(33)24-17-18-30(4,5)35-29(24)26(28(23)34)25(32)16-12-21-10-13-22(31)14-11-21/h7,9-14,16-18,31,33-34H,6,8,15H2,1-5H3/b16-12+,20-9+
Mol Wt
474.5970000000002
Smiles
CC(=CCCC(=CCC1=C(C(=C2C(=C1O)C=CC(O2)(C)C)C(=O)C=CC3=CC=C(C=C3)O)O)C)C
Mol Log P
7.118900000000009
In Ch Ikey
UQKMLMDVZLCOFZ-FSQSZTKOSA-N
Mol2 Path
/TCM_database/2007_3d_all/13435.mol2
Reference
2556
Num Hdonors
3
Drug Likeness
0.215
Num Hacceptors
5
Isomeric Smiles
CC(=CCC/C(=C/CC1=C(C(=C2C(=C1O)C=CC(O2)(C)C)C(=O)/C=C/C3=CC=C(C=C3)O)O)/C)C
Canonical Smiles
CC(=CCCC(=CCC1=C(C(=C2C(=C1O)C=CC(O2)(C)C)C(=O)C=CC3=CC=C(C=C3)O)O)C)C
Herb Alias Names
CHEBI:66657(2E)-1-{6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl}-3-(4-hydroxyphenyl)prop-2-en-1-one(E)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one(2E)-1-(6-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one(E)-1-(6-((2E)-3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2,2-dimethylchromen-8-yl)-3-(4-hydroxyphenyl)prop-2-en-1-oneQ27135276845733-71-3
Molecular Weight
474.240
Molecular Weight
474.6 g/mol
Molecular Formula
C30H34O5
Molecular Formula
C30H34O5
Molecular Formula
C30H34O5
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.852
Quantitative Estimate Of Drug Likeness（Qed）
0.215