ITCMDBv1
IngredientID 13892

Casuariin

C34H24O22

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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: 9Ingredient: 1Target: 12Links: 21
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13892
Core Entity Id
18610
Source Entity Count
1
Preferred Name
Casuariin
Name En
Pubchem Id
14035442
Smiles Canonical
c1(O[H])c(c([H])c2c(c3c(C(=O)O[C@]([H])([C@]([H])(C([H])([H])OC2=O)O[H])[C@]4([H])C([H])([H])C(=O)c5c(c6c(C(=O)O[C@@]47[H])c(c(O[H])c(O[H])c6O[H])[C@]7(O[H])[H])c(O[H])c(O[H])c(O[H])c5[H])c([H])c(O[H] )c(O[H])c3O[H])c1O[H])O[H]
Molecular Formula
C34H24O22
Molecular Weight
784.5440
Inchikey
CHBITXAMNKHJCR-JNUHSSLSSA-N
Inchi
InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26-,28-,29+,30+/m1/s1
Isomeric Smiles
C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H]5[C@@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)O
Cas Id
Ob Score
7.7376
Mol Logp
0.3561
Num H Donors
14
Num H Acceptors
22
Num Rotatable Bonds
1
Drug Likeness
0.0700
Polar Surface Area
379.0000
Molecular Volume
455.0000
Alogp
1.0000

Names

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

Name
Casuariin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Casuariin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Casuariin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
casuariin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
casuariin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
核桃仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Juglans regia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(14R,15S,19R)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(14R,15S,19R)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
79786-04-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
79786-04-2
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50269546
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50269546
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50269546
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL509562
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL509562
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL509562
Role
alias
Source
itcmdb_public
Preferred
No
Name
D0I1UF
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1883046
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1883046
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1883046
Role
alias
Source
HERB_v2
Preferred
No
Name
casuariin
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

核桃仁Juglans regia(14R,15S,19R)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione79786-04-2BDBM50269546CHEMBL509562D0I1UFSCHEMBL188304613.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019904
Npass
NPC162169
Tcmid
3302
Tcmsp
MOL009098MOL010895MOL013230
Sym Map
SMIT00749
Tcm Id
104041040510406165241661916620
Pub Chem
14035442
Tcmbank
TCMBANKIN047621
Etcm Ingredient
casuariin
Itcmdb Generated
ITX-INGREDIENT-527A2B7DF15C

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
1
In Ch I
InChI=1S/C34H24O22/c35-8-1-5-12(21(42)18(8)39)13-6(2-9(36)19(40)22(13)43)32(50)54-28(11(38)4-53-31(5)49)30-29-26(47)17-16(34(52)55-29)15(24(45)27(48)25(17)46)14-7(33(51)56-30)3-10(37)20(41)23(14)44/h1-3,11,26,28-30,35-48H,4H2/t11-,26-,28-,29+,30+/m1/s1
Mol Wt
784.5440000000006
Smiles
c1(O[H])c(c([H])c2c(c3c(C(=O)O[C@]([H])([C@]([H])(C([H])([H])OC2=O)O[H])[C@]4([H])C([H])([H])C(=O)c5c(c6c(C(=O)O[C@@]47[H])c(c(O[H])c(O[H])c6O[H])[C@]7(O[H])[H])c(O[H])c(O[H])c(O[H])c5[H])c([H])c(O[H] )c(O[H])c3O[H])c1O[H])O[H]
37 Flag
37
C Count
35
Mol Log P
0.3561000000000032
N Count
0
O Count
21
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
CHBITXAMNKHJCR-JNUHSSLSSA-N
Ob Score
7.737612927.7376137.738
Suppress
0
Tcm Name
核桃仁
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/核桃仁/Structure/casuariin.mol2
Num Hdonors
14
Tcm Name En
Juglans regia
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Num H Donors
14
Drug Likeness
0.07
Num Hacceptors
22
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Isomeric Smiles
C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@H]4[C@@H]5[C@@H](C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)O
Molecule Weight
782.61
Num H Acceptors
21
Canonical Smiles
C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)O
Herb Alias Names
CHEMBL509562(14R,15S,19R)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione(14R,15S,19R)-14-((10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo(13.4.0.02,7)nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo(13.3.1.05,18.06,11)nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dioneSCHEMBL1883046BDBM5026954679786-04-2
Molecular Weight
784.080
Molecular Volume
455
Molecular Weight
783
Molecule Formula
C34H24O22
Molecular Formula
C34H24O22
Molecular Formula
C35H26O21
Molecular Formula
C34H24O22
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
379
Fda Maximum Daily Dose (Fdamdd)
0.029
Quantitative Estimate Of Drug Likeness（Qed）
0.084