ITCMDBv1
IngredientID 5341

(3s,5s)-3,5-diacetoxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane

C25H32O8

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: 2Ingredient: 1Target: 3Links: 8
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5341
Core Entity Id
9126
Source Entity Count
1
Preferred Name
(3s,5s)-3,5-diacetoxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane
Name En
Pubchem Id
5319377
Smiles Canonical
c1([H])c([H])c(C([H])([H])C([H])([H])[C@]([H])(OC(C([H])([H])[H])=O)C([H])([H])[C@]([H])(OC(C([H])([H])[H])=O)C([H])([H])C([H])([H])c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H])c([H])c(OC([H])([H])[H] )c1O[H]
Molecular Formula
C25H32O8
Molecular Weight
460.5230
Inchikey
DRDZHMFYPWLHJH-OYRHEFFESA-N
Inchi
InChI=1S/C25H32O8/c1-16(26)32-20(9-5-18-7-11-22(28)24(13-18)30-3)15-21(33-17(2)27)10-6-19-8-12-23(29)25(14-19)31-4/h7-8,11-14,20-21,28-29H,5-6,9-10,15H2,1-4H3/t20-,21+
Isomeric Smiles
CC(=O)O[C@H](CCC1=CC(=C(C=C1)O)OC)C[C@H](CCC2=CC(=C(C=C2)O)OC)OC(=O)C
Cas Id
Ob Score
Mol Logp
3.9339
Num H Donors
2
Num H Acceptors
8
Num Rotatable Bonds
12
Drug Likeness
0.4580
Polar Surface Area
112.0000
Molecular Volume
319.0000
Alogp
4.0000

Names

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

Name
(3S,5S)-3,5-Diacetoxy-1,7-Bis(4-Hydroxy-3-Methoxyphenyl)Heptane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S,5S)-3,5-Diacetoxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3S,5S)-3,5-diacetoxy-1,7-bis-(4'-hydroxy-3'-methoxyphenyl)heptane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s,5s)-3,5-diacetoxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s,5s)-3,5-diacetoxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
炮姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Roasted Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.温经止血药(3-3)
Role
level2_name
Source
TCMBank
Preferred
No
Name
meridian-warming hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,5S)-3,5-diacetoxy-1,7-bis-(4'-hydroxy-3'-methoxyphenyl)heptane炮姜Roasted Ginger7.止血药(25-26)hemostatic medicinal4.温经止血药(3-3)meridian-warming hemostatic medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009665
Tcmid
5287
Sym Map
SMIT15011
Pub Chem
5319377
Tcmbank
TCMBANKIN001628
Etcm Ingredient
(3S,5S)-3,5-Diacetoxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane
Itcmdb Generated
ITX-INGREDIENT-43B5C17595AFITX-INGREDIENT-80AA6CDFAF13

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
4
In Ch I
InChI=1S/C25H32O8/c1-16(26)32-20(9-5-18-7-11-22(28)24(13-18)30-3)15-21(33-17(2)27)10-6-19-8-12-23(29)25(14-19)31-4/h7-8,11-14,20-21,28-29H,5-6,9-10,15H2,1-4H3/t20-,21+
Mol Wt
460.5230000000003
Smiles
c1([H])c([H])c(C([H])([H])C([H])([H])[C@]([H])(OC(C([H])([H])[H])=O)C([H])([H])[C@]([H])(OC(C([H])([H])[H])=O)C([H])([H])C([H])([H])c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H])c([H])c(OC([H])([H])[H] )c1O[H]
37 Flag
37
C Count
25
Mol Log P
3.933900000000002
N Count
0
O Count
8
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
DRDZHMFYPWLHJH-OYRHEFFESA-N
Suppress
0
Tcm Name
炮姜
Mol2 Path
/TCM_database/7.止血药(25-26)/4.温经止血药(3-3)/炮姜/structure/(3S,5S)-3,5-diacetoxy-1,7-bis-(4'-hydroxy-3'-methoxyphenyl)heptane.mol2
Num Hdonors
2
Tcm Name En
Roasted Ginger
Level1 Name
7.止血药(25-26)
Level2 Name
4.温经止血药(3-3)
Num H Donors
2
Drug Likeness
0.458
Num Hacceptors
8
Level1 Name En
hemostatic medicinal
Level2 Name En
meridian-warming hemostatic medicinal
Isomeric Smiles
CC(=O)O[C@H](CCC1=CC(=C(C=C1)O)OC)C[C@H](CCC2=CC(=C(C=C2)O)OC)OC(=O)C
Num H Acceptors
8
Canonical Smiles
CC(=O)OC(CCC1=CC(=C(C=C1)O)OC)CC(CCC2=CC(=C(C=C2)O)OC)OC(=O)C
Molecular Weight
460.210
Molecular Volume
319
Molecular Weight
461
Molecule Formula
C25H32O8
Molecular Formula
C25H32O8
Molecular Formula
C25H32O8
Molecular Formula
C25H32O8
Num Rotatable Bonds
12
Num Rotatable Bonds
14
Molecular Polar Surface Area
112
Fda Maximum Daily Dose (Fdamdd)
0.976
Quantitative Estimate Of Drug Likeness（Qed）
0.458