IngredientID 3546

3,5-dihydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptane

C19H24O5

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Herb: 1Ingredient: 1Target: 2Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 3546
Core Entity Id: 7127
Source Entity Count: 1
Preferred Name: 3,5-dihydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptane
Name En
Pubchem Id: 636849
Smiles Canonical: C1=CC(=CC=C1CCC(CC(CCC2=CC(=C(C=C2)O)O)O)O)O
Molecular Formula: C19H24O5
Molecular Weight: 332.3960
Inchikey: XLTITIJKWVRJMS-IAGOWNOFSA-N
Inchi: InChI=1S/C19H24O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,16-17,20-24H,3-4,8-9,12H2/t16-,17-/m1/s1
Isomeric Smiles: C1=CC(=CC=C1CC[C@H](C[C@@H](CCC2=CC(=C(C=C2)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: 2.4807
Num H Donors: 5
Num H Acceptors: 5
Num Rotatable Bonds: 8
Drug Likeness: 0.4780
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

3,5-Dihydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hep-tane

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3,5-Dihydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hep-tane

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3,5-dihydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptane

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3,5-dihydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptane

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

箭根薯

Role

TCM_name

Source

TCMBank

Preferred

Name

JIAN GEN SHU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Arrowroot Tacca

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1,2-benzenediol, 4-[(3R,5R)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]-

Role

alias

Source

itcmdb_public

Preferred

Name

1,2-benzenediol, 4-[(3R,5R)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]-

Role

alias

Source

HERB_v2

Preferred

Name

4-[(3R,5R)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol

Role

alias

Source

itcmdb_public

Preferred

Name

4-[(3R,5R)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol

Role

alias

Source

HERB_v2

Preferred

Name

4-[3,5-Dihydroxy-7-(4-hydroxy-phenyl)-heptyl]-benzene-1,2-diol

Role

alias

Source

itcmdb_public

Preferred

Name

4-[3,5-Dihydroxy-7-(4-hydroxy-phenyl)-heptyl]-benzene-1,2-diol

Role

alias

Source

HERB_v2

Preferred

Name

408324-00-5

Role

alias

Source

itcmdb_public

Preferred

Name

408324-00-5

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040761073

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040761073

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL443638

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL443638

Role

alias

Source

itcmdb_public

Preferred

Name

FS-8831

Role

alias

Source

HERB_v2

Preferred

Name

FS-8831

Role

alias

Source

itcmdb_public

Preferred

Name

InChI=1/C19H24O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,16-17,20-24H,3-4,8-9,12H2/t16-,17-/m1/s

Role

alias

Source

itcmdb_public

Preferred

Name

InChI=1/C19H24O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,16-17,20-24H,3-4,8-9,12H2/t16-,17-/m1/s

Role

alias

Source

HERB_v2

Preferred

Name

rel-4-[(3R,5R)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol

Role

alias

Source

HERB_v2

Preferred

Name

rel-4-[(3R,5R)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

3,5-Dihydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hep-tane箭根薯JIAN GEN SHUArrowroot Tacca1,2-benzenediol, 4-[(3R,5R)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]-4-[(3R,5R)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol4-[3,5-Dihydroxy-7-(4-hydroxy-phenyl)-heptyl]-benzene-1,2-diol408324-00-5AKOS040761073CHEMBL443638FS-8831InChI=1/C19H24O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,16-17,20-24H,3-4,8-9,12H2/t16-,17-/m1/srel-4-[(3R,5R)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN007607

Npass

NPC179002

Tcmid

5814

Pub Chem

636849

Tcmbank

TCMBANKIN018040TCMBANKIN033499

Etcm Ingredient

3,5-Dihydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hep-tane

Itcmdb Generated

ITX-INGREDIENT-2D600DAAE137ITX-INGREDIENT-3C571F987C10

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C19H24O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,16-17,20-24H,3-4,8-9,12H2/t16-,17-/m1/s1

Mol Wt

332.396

Smiles

C1=CC(=CC=C1CCC(CC(CCC2=CC(=C(C=C2)O)O)O)O)O

Mol Log P

2.480700000000003

In Ch Ikey

XLTITIJKWVRJMS-IAGOWNOFSA-N

Tcm Name

箭根薯

Tcm Name2

JIAN GEN SHU

Mol2 Path

/TCM_database/2007_3d_all/05815.mol2

Reference

4609

Num Hdonors

Tcm Name En

Arrowroot Tacca

Drug Likeness

0.478

Num Hacceptors

Isomeric Smiles

C1=CC(=CC=C1CC[C@H](C[C@@H](CCC2=CC(=C(C=C2)O)O)O)O)O

Canonical Smiles

C1=CC(=CC=C1CCC(CC(CCC2=CC(=C(C=C2)O)O)O)O)O

Herb Alias Names

408324-00-54-[(3R,5R)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diolCHEMBL4436384-[3,5-Dihydroxy-7-(4-hydroxy-phenyl)-heptyl]-benzene-1,2-diolAKOS040761073FS-88311,2-benzenediol, 4-[(3R,5R)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]-rel-4-[(3R,5R)-3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diolInChI=1/C19H24O5/c20-15-6-1-13(2-7-15)3-8-16(21)12-17(22)9-4-14-5-10-18(23)19(24)11-14/h1-2,5-7,10-11,16-17,20-24H,3-4,8-9,12H2/t16-,17-/m1/s

Molecular Weight

332.160

Molecular Weight

332.4 g/mol

Molecular Formula

C19H24O5

Molecular Formula

C19H24O5

Molecular Formula

C19H24O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.981

Quantitative Estimate Of Drug Likeness（Qed）

0.478