ITCMDBv1
IngredientID 32652

Saucerneol

C31H38O8

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 3Ingredient: 1Target: 5Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32652
Core Entity Id
39484
Source Entity Count
1
Preferred Name
Saucerneol
Name En
Pubchem Id
15605953
Smiles Canonical
CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC(C)C(C4=CC(=C(C=C4)OC)OC)O)OC)C
Molecular Formula
C31H38O8
Molecular Weight
538.6370
Inchikey
PMOZJIPBLSZHEA-CZDRXDAJSA-N
Inchi
InChI=1S/C31H38O8/c1-17-18(2)31(39-30(17)21-8-11-23(32)26(15-21)35-5)22-10-13-25(28(16-22)37-7)38-19(3)29(33)20-9-12-24(34-4)27(14-20)36-6/h8-19,29-33H,1-7H3/t17-,18-,19-,29+,30+,31+/m1/s1
Isomeric Smiles
C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O[C@H](C)[C@@H](C4=CC(=C(C=C4)OC)OC)O)OC)C
Cas Id
Ob Score
Mol Logp
6.0123
Num H Donors
2
Num H Acceptors
8
Num Rotatable Bonds
10
Drug Likeness
0.3240
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(-)-saucerneol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Saucerneol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Saucerneol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Saucerneol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Saucerneol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
三白草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Saururus sp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
4-((2S,3R,4R,5S)-5-(4-(((1R,2R)-1-(3,4-Dimethoxyphenyl)-1-hydroxypropan-2-yl)oxy)-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl)-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-((2S,3R,4R,5S)-5-(4-(((1R,2R)-1-(3,4-Dimethoxyphenyl)-1-hydroxypropan-2-yl)oxy)-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl)-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
88497-86-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
88497-86-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763530
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763530
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0255539
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0255539
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-67429
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-67429
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10092
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10092
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-saucerneol三白草Saururus sp4-((2S,3R,4R,5S)-5-(4-(((1R,2R)-1-(3,4-Dimethoxyphenyl)-1-hydroxypropan-2-yl)oxy)-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl)-2-methoxyphenol4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenol88497-86-3AKOS040763530CS-0255539DA-67429HY-N10092

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043217
Npass
NPC64943
Tcmid
19382
Sym Map
SMIT17599
Pub Chem
1560595373199957
Tcmbank
TCMBANKIN038782
Etcm Ingredient
(-)-saucerneol
Itcmdb Generated
ITX-INGREDIENT-A934ED0A7E35

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C31H38O8/c1-17-18(2)31(39-30(17)21-8-11-23(32)26(15-21)35-5)22-10-13-25(28(16-22)37-7)38-19(3)29(33)20-9-12-24(34-4)27(14-20)36-6/h8-19,29-33H,1-7H3/t17-,18-,19-,29+,30+,31+/m1/s1
Mol Wt
538.6370000000002
Mol Log P
6.012300000000007
Version
v1,v2
In Ch Ikey
PMOZJIPBLSZHEA-CZDRXDAJSA-N
Suppress
0
Tcm Name
三白草
Tcm Name2
Saururus sp
Mol2 Path
/TCM_database/2007_3d_all/19397.mol2
Reference
2428
Num Hdonors
2
Drug Likeness
0.324
Num Hacceptors
8
Isomeric Smiles
C[C@@H]1[C@H]([C@H](O[C@@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O[C@H](C)[C@@H](C4=CC(=C(C=C4)OC)OC)O)OC)C
Canonical Smiles
CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)OC(C)C(C4=CC(=C(C=C4)OC)OC)O)OC)C
Herb Alias Names
88497-86-34-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenol4-((2S,3R,4R,5S)-5-(4-(((1R,2R)-1-(3,4-Dimethoxyphenyl)-1-hydroxypropan-2-yl)oxy)-3-methoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl)-2-methoxyphenolHY-N10092AKOS040763530DA-67429CS-0255539
Molecular Weight
538.260
Molecular Weight
538.6 g/mol
Molecular Formula
C31H38O8
Molecular Formula
C31H38O8
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.035
Quantitative Estimate Of Drug Likeness（Qed）
0.324