ITCMDBv1
IngredientID 17098

Sauchinone

C20H20O6

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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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Experiment: 3Herb: 5Ingredient: 1Reference: 2Target: 12Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17098
Core Entity Id
22175
Source Entity Count
1
Preferred Name
Sauchinone
Name En
Pubchem Id
11725801
Smiles Canonical
CC1CC2C3C(C1C)C4=CC5=C(C=C4OC36C(=CC2=O)OCO6)OCO5
Molecular Formula
C20H20O6
Molecular Weight
356.3740
Inchikey
GMTJIWUFFXGFHH-WPAOEJHSSA-N
Inchi
InChI=1S/C20H20O6/c1-9-3-11-13(21)5-17-20(25-8-24-17)19(11)18(10(9)2)12-4-15-16(23-7-22-15)6-14(12)26-20/h4-6,9-11,18-19H,3,7-8H2,1-2H3/t9-,10+,11+,18+,19+,20+/m1/s1
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@H]3[C@@H]([C@H]1C)C4=CC5=C(C=C4O[C@@]36C(=CC2=O)OCO6)OCO5
Cas Id
177931-17-8
Ob Score
5.2790
Mol Logp
2.9668
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
0
Drug Likeness
0.7120
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Dihydrocarpanone; 1'-epimer
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydrocarpanone; 1'-epimer
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
SAUCHINONE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sauchinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sauchinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sauchinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sauchinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dihydrocarpanone; 1'-epimer
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,12R,13S,14R,16R,23R)-13,14-DIMETHYL-2,6,8,20,22-PENTAOXAHEXACYCLO[10.10.1.0(1),(1)?.0(3),(1)(1).0?,?.0(1)?,(2)(3)]TRICOSA-3,5(9),10,18-TETRAEN-17-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,12R,13S,14R,16R,23R)-13,14-dimethyl-2,6,8,20,22-pentaoxahexacyclo[10.10.1.01,19.03,11.05,9.016,23]tricosa-3,5(9),10,18-tetraen-17-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,12R,13S,14R,16R,23R)-13,14-dimethyl-2,6,8,20,22-pentaoxahexacyclo[10.10.1.01,19.03,11.05,9.016,23]tricosa-3,5(9),10,18-tetraen-17-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5aR,5a1R,7R,8S,8aR,14aS)-7,8-Dimethyl-5a,5a1,6,7,8,8a-hexahydro-5H-benzo[kl]bis([1,3]dioxolo)[4,5-b:4',5'-g]xanthen-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5aR,5a1R,7R,8S,8aR,14aS)-7,8-Dimethyl-5a,5a1,6,7,8,8a-hexahydro-5H-benzo[kl]bis([1,3]dioxolo)[4,5-b:4',5'-g]xanthen-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
177931-17-8
Role
alias
Source
TCMBank
Preferred
No
Name
177931-17-8
Role
alias
Source
HERB_v2
Preferred
No
Name
177931-17-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AK683700
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030631736
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL520054
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL520054
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL520054
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK8G3055
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID701318550
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701318550
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0613
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0613
Role
alias
Source
HERB_v2
Preferred
No
Name
J-011331
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD08702698
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD08702698
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-027-720-909
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1498622
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1498622
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1498622
Role
alias
Source
itcmdb_public
Preferred
No
Name
Y0181
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC34647724
Role
alias
Source
TCMBank
Preferred
No
Name
sauchinone
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydrocarpanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dihydrocarpanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,12S,13R,14S,23S)-13,14-Dimethyl-2,6,8,20,22-pentaoxahexacyclo[10.10.1.01,19.03,11.05,9.016,23]tricosa-3,5(9),10,18-tetraen-17-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
26430-31-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735171
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Dihydrocarpanone; 1'-epimer(1S,12R,13S,14R,16R,23R)-13,14-DIMETHYL-2,6,8,20,22-PENTAOXAHEXACYCLO[10.10.1.0(1),(1)?.0(3),(1)(1).0?,?.0(1)?,(2)(3)]TRICOSA-3,5(9),10,18-TETRAEN-17-ONE(1S,12R,13S,14R,16R,23R)-13,14-dimethyl-2,6,8,20,22-pentaoxahexacyclo[10.10.1.01,19.03,11.05,9.016,23]tricosa-3,5(9),10,18-tetraen-17-one(5aR,5a1R,7R,8S,8aR,14aS)-7,8-Dimethyl-5a,5a1,6,7,8,8a-hexahydro-5H-benzo[kl]bis([1,3]dioxolo)[4,5-b:4',5'-g]xanthen-5-one177931-17-8AK683700AKOS030631736CHEMBL520054CTK8G3055DTXSID701318550HY-N0613J-011331MFCD08702698MolPort-027-720-909SCHEMBL1498622Y0181ZINC34647724Dihydrocarpanone(1R,12S,13R,14S,23S)-13,14-Dimethyl-2,6,8,20,22-pentaoxahexacyclo[10.10.1.01,19.03,11.05,9.016,23]tricosa-3,5(9),10,18-tetraen-17-one26430-31-9AKOS040735171

Cross References

Trusted external identifiers retained for this final record.

Cas
177931-17-826430-31-9
Hit
C0824
Herb
HBIN023832HBIN043228HBIN023830
Npass
NPC188962
Tcmid
19392
Tcmsp
MOL007983
Sym Map
SMIT09322SMIT17609
Tcm Id
49054907
Pub Chem
1172580111360264
Tcmbank
TCMBANKIN029795TCMBANKIN036895TCMBANKIN032520
Etcm Ingredient
Sauchinone
Itcmdb Generated
ITX-INGREDIENT-EE323A0B04CC

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H20O6/c1-9-3-11-13(21)5-17-20(25-8-24-17)19(11)18(10(9)2)12-4-15-16(23-7-22-15)6-14(12)26-20/h4-6,9-11,18-19H,3,7-8H2,1-2H3/t9-,10+,11+,18+,19+,20+/m1/s1
Mol Wt
356.3740000000001
Cas Id
177931-17-8
Smiles
CC1CC2C3C(C1C)C4=CC5=C(C=C4OC36C(=CC2=O)OCO6)OCO5
Mol Log P
2.966800000000002
Version
v1,v2
In Ch Ikey
GMTJIWUFFXGFHH-WPAOEJHSSA-N
Ob Score
5.2795.2790775.279077041
Suppress
1
Mol2 Path
/TCM_database/2007_3d_all/19407.mol2
Reference
5487
Num Hdonors
0
Drug Likeness
0.712
Num Hacceptors
6
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@H]3[C@@H]([C@H]1C)C4=CC5=C(C=C4O[C@@]36C(=CC2=O)OCO6)OCO5
Molecule Weight
356.4
Canonical Smiles
CC1CC2C3C(C1C)C4=CC5=C(C=C4OC36C(=CC2=O)OCO6)OCO5
Molecular Weight
356.130
Molecular Weight
356.37
Molecular Formula
C20H20O6
Molecular Formula
C20H20O6
Molecular Formula
C20H20O6
Num Rotatable Bonds
0
Link Ingredient Id
9322.0
Fda Maximum Daily Dose (Fdamdd)
0.712
Quantitative Estimate Of Drug Likeness（Qed）
0.712