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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25529
- Core Entity Id
- 31572
- Source Entity Count
- 1
- Preferred Name
- Mallotophilippen d
- Name En
- Pubchem Id
- 9983046
- Smiles Canonical
- CC(=CCCC(=CCC1=C(C(=C2C(=C1O)C=CC(O2)(C)C)C(=O)C=CC3=CC(=C(C=C3)O)O)O)C)C
- Molecular Formula
- C30H34O6
- Molecular Weight
- 490.5960
- Inchikey
- NBJRNHOFHFJPDJ-GSFKWRMWSA-N
- Inchi
- InChI=1S/C30H34O6/c1-18(2)7-6-8-19(3)9-12-21-27(34)22-15-16-30(4,5)36-29(22)26(28(21)35)24(32)14-11-20-10-13-23(31)25(33)17-20/h7,9-11,13-17,31,33-35H,6,8,12H2,1-5H3/b14-11+,19-9+
- 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)O)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.8245
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mallotophilippen D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mallotophilippen d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mallotophilippen d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
mallotophilippen d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E)-3-(3,4-dihydroxyphenyl)-1-(6-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-3-(3,4-dihydroxyphenyl)-1-{6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl}prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(3,4-dihydroxyphenyl)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3-(3,4-dihydroxyphenyl)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
845733-72-4
Role
alias
Source
HERB_v2
Preferred
No
Name
845733-72-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66658
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66658
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135277
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135277
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E)-3-(3,4-dihydroxyphenyl)-1-(6-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)prop-2-en-1-one(2E)-3-(3,4-dihydroxyphenyl)-1-{6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl}prop-2-en-1-one(E)-3-(3,4-dihydroxyphenyl)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]prop-2-en-1-one845733-72-4CHEBI:66658Q27135277
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034324
Npass
NPC125574
Tcmid
13429
Pub Chem
9983046
Tcmbank
TCMBANKIN050176
Etcm Ingredient
Mallotophilippen D
Itcmdb Generated
ITX-INGREDIENT-F4BC6C3D066E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H34O6/c1-18(2)7-6-8-19(3)9-12-21-27(34)22-15-16-30(4,5)36-29(22)26(28(21)35)24(32)14-11-20-10-13-23(31)25(33)17-20/h7,9-11,13-17,31,33-35H,6,8,12H2,1-5H3/b14-11+,19-9+
Mol Wt
490.5960000000002
Smiles
CC(=CCCC(=CCC1=C(C(=C2C(=C1O)C=CC(O2)(C)C)C(=O)C=CC3=CC(=C(C=C3)O)O)O)C)C
Mol Log P
6.824500000000008
In Ch Ikey
NBJRNHOFHFJPDJ-GSFKWRMWSA-N
Mol2 Path
/TCM_database/2007_3d_all/13436.mol2
Reference
2556
Num Hdonors
4
Drug Likeness
0.14
Num Hacceptors
6
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)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)O)C)C
Herb Alias Names
CHEBI:66658(2E)-3-(3,4-dihydroxyphenyl)-1-{6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl}prop-2-en-1-one(E)-3-(3,4-dihydroxyphenyl)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]prop-2-en-1-one(2E)-3-(3,4-dihydroxyphenyl)-1-(6-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)prop-2-en-1-one(E)-3-(3,4-dihydroxyphenyl)-1-(6-((2E)-3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2,2-dimethylchromen-8-yl)prop-2-en-1-oneQ27135277845733-72-4
Molecular Weight
490.240
Molecular Weight
490.6 g/mol
Molecular Formula
C30H34O6
Molecular Formula
C30H34O6
Molecular Formula
C30H34O6
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.896
Quantitative Estimate Of Drug Likeness（Qed）
0.140