Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5240
- Core Entity Id
- 9012
- Source Entity Count
- 1
- Preferred Name
- (3r,5r)-3,5-dihydroxy-1,7-bis-(3,4-dihydroxy-phenyl)heptane
- Name En
- Pubchem Id
- 11131830
- Smiles Canonical
- C1=CC(=C(C=C1CCC(CC(CCC2=CC(=C(C=C2)O)O)O)O)O)O
- Molecular Formula
- C19H24O6
- Molecular Weight
- 348.3950
- Inchikey
- DACLCJIHILFMRQ-HUUCEWRRSA-N
- Inchi
- InChI=1S/C19H24O6/c20-14(5-1-12-3-7-16(22)18(24)9-12)11-15(21)6-2-13-4-8-17(23)19(25)10-13/h3-4,7-10,14-15,20-25H,1-2,5-6,11H2/t14-,15-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1CC[C@H](C[C@@H](CCC2=CC(=C(C=C2)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1863
- Num H Donors
- 6
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3R,5R)-3,5-Dihydroxy-1,7-bis-(3,4-dihydroxyphenyl)heptane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R,5R)-3,5-Dihydroxy-1,7-bis-(3,4-dihydroxyphenyl)heptane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3r,5r)-3,5-dihydroxy-1,7-bis-(3,4-dihydroxy-phenyl)heptane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3r,5r)-3,5-dihydroxy-1,7-bis-(3,4-dihydroxy-phenyl)heptane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
箭根薯
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAN GEN SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Arrowroot Tacca
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3R,5R)-3,5-dihydroxy-1,7-bis-(3,4-dihydroxyphenyl)heptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,5R)-3,5-dihydroxy-1,7-bis-(3,4-dihydroxyphenyl)heptane
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dihydroxy-1,7-bis(3,4-dihydroxyphenyl)heptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dihydroxy-1,7-bis(3,4-dihydroxyphenyl)heptane
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(3R,5R)-7-(3,4-dihydroxyphenyl)-3,5-dihydroxyheptyl]benzene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(3R,5R)-7-(3,4-dihydroxyphenyl)-3,5-dihydroxyheptyl]benzene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
408324-01-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
408324-01-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761074
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761074
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463545
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463545
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R,5R)-3,5-Dihydroxy-1,7-bis-(3,4-dihydroxyphenyl)heptane箭根薯JIAN GEN SHUArrowroot Tacca3,5-Dihydroxy-1,7-bis(3,4-dihydroxyphenyl)heptane4-[(3R,5R)-7-(3,4-dihydroxyphenyl)-3,5-dihydroxyheptyl]benzene-1,2-diol408324-01-6AKOS040761074CHEMBL463545
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009545
Npass
NPC187583
Tcmid
5773
Pub Chem
11131830
Tcmbank
TCMBANKIN000796TCMBANKIN030105
Etcm Ingredient
(3R,5R)-3,5-Dihydroxy-1,7-bis-(3,4-dihydroxyphenyl)heptane
Itcmdb Generated
ITX-INGREDIENT-5279807834C9ITX-INGREDIENT-746ACDFBD4B9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H24O6/c20-14(5-1-12-3-7-16(22)18(24)9-12)11-15(21)6-2-13-4-8-17(23)19(25)10-13/h3-4,7-10,14-15,20-25H,1-2,5-6,11H2/t14-,15-/m1/s1
Mol Wt
348.395
Smiles
C1=CC(=C(C=C1CCC(CC(CCC2=CC(=C(C=C2)O)O)O)O)O)O
Mol Log P
2.186300000000003
In Ch Ikey
DACLCJIHILFMRQ-HUUCEWRRSA-N
Tcm Name
箭根薯
Tcm Name2
JIAN GEN SHU
Mol2 Path
/TCM_database/2007_3d_all/05774.mol2
Reference
4609
Num Hdonors
6
Tcm Name En
Arrowroot Tacca
Drug Likeness
0.407
Num Hacceptors
6
Isomeric Smiles
C1=CC(=C(C=C1CC[C@H](C[C@@H](CCC2=CC(=C(C=C2)O)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1CCC(CC(CCC2=CC(=C(C=C2)O)O)O)O)O)O
Herb Alias Names
3,5-Dihydroxy-1,7-bis(3,4-dihydroxyphenyl)heptane408324-01-64-[(3R,5R)-7-(3,4-dihydroxyphenyl)-3,5-dihydroxyheptyl]benzene-1,2-diolCHEMBL463545AKOS040761074(3R,5R)-3,5-dihydroxy-1,7-bis-(3,4-dihydroxyphenyl)heptane
Molecular Weight
348.160
Molecular Weight
348.4 g/mol
Molecular Formula
C19H24O6
Molecular Formula
C19H24O6
Molecular Formula
C19H24O6
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.984
Quantitative Estimate Of Drug Likeness（Qed）
0.407