Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36849
- Core Entity Id
- 44155
- Source Entity Count
- 1
- Preferred Name
- Xanthochymol
- Name En
- Pubchem Id
- 101688705
- Smiles Canonical
- CC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CCC(=C)C)C(=C)C)C
- Molecular Formula
- C38H50O6
- Molecular Weight
- 602.8120
- Inchikey
- TZZQZCIACNYHBG-MVJHLKBCSA-N
- Inchi
- InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h12,14,16-17,19,27-28,39-41H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/b32-31-
- Isomeric Smiles
- CC(=CCC1CC2(C(=O)/C(=C(\C3=CC(=C(C=C3)O)O)/O)/C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CCC(=C)C)C(=C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.7580
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Xanthochymol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Xanthochymol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Xanthochymol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Xanthochymol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
xanthochymol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3Z)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3Z)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
52617-32-0
Role
alias
Source
HERB_v2
Preferred
No
Name
52617-32-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo(3.3.1)non-3-ene-2,9-dione, 3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methyl-2-butenyl)-5-(5-methyl-2-(1-methylethenyl)-5-hexenyl)-, (1S-(1alpha,5alpha,5(S*),7beta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo(3.3.1)non-3-ene-2,9-dione, 3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methyl-2-butenyl)-5-(5-methyl-2-(1-methylethenyl)-5-hexenyl)-, (1S-(1alpha,5alpha,5(S*),7beta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[3.3.1]non-3-ene-2, 3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methyl-2-butenyl)-5-[5-methyl-2-(1-methylethenyl)-5-hexenyl]-, [1S-[1.alpha.,5.alpha.,5(S*),7.beta.]]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[3.3.1]non-3-ene-2, 3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methyl-2-butenyl)-5-[5-methyl-2-(1-methylethenyl)-5-hexenyl]-, [1S-[1.alpha.,5.alpha.,5(S*),7.beta.]]-
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 247527
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-247527
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3Z)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)bicyclo[3.3.1]nonane-2,4,9-trione52617-32-0Bicyclo(3.3.1)non-3-ene-2,9-dione, 3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methyl-2-butenyl)-5-(5-methyl-2-(1-methylethenyl)-5-hexenyl)-, (1S-(1alpha,5alpha,5(S*),7beta))-Bicyclo[3.3.1]non-3-ene-2, 3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methyl-2-butenyl)-5-[5-methyl-2-(1-methylethenyl)-5-hexenyl]-, [1S-[1.alpha.,5.alpha.,5(S*),7.beta.]]-NSC 247527NSC-247527
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048437
Tcmid
22743
Sym Map
SMIT27472
Tcm Id
96
Pub Chem
1016887055476629
Tcmbank
TCMBANKIN013506
Etcm Ingredient
Xanthochymol
Itcmdb Generated
ITX-INGREDIENT-A01D147B8978ITX-INGREDIENT-EE97395A64D3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h12,14,16-17,19,27-28,39-41H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/b32-31-
Mol Wt
602.8120000000001
Smiles
CC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CCC(=C)C)C(=C)C)C
Mol Log P
8.758000000000004
Version
v2
In Ch Ikey
TZZQZCIACNYHBG-MVJHLKBCSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.058
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1CC2(C(=O)/C(=C(\C3=CC(=C(C=C3)O)O)/O)/C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CCC(=C)C)C(=C)C)C
Canonical Smiles
CC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CCC(=C)C)C(=C)C)C
Herb Alias Names
52617-32-0(3Z)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-(5-methyl-2-prop-1-en-2-ylhex-5-enyl)bicyclo[3.3.1]nonane-2,4,9-trioneNSC 247527NSC247527NSC-247527Bicyclo(3.3.1)non-3-ene-2,9-dione, 3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methyl-2-butenyl)-5-(5-methyl-2-(1-methylethenyl)-5-hexenyl)-, (1S-(1alpha,5alpha,5(S*),7beta))-Bicyclo[3.3.1]non-3-ene-2, 3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1,7-bis(3-methyl-2-butenyl)-5-[5-methyl-2-(1-methylethenyl)-5-hexenyl]-, [1S-[1.alpha.,5.alpha.,5(S*),7.beta.]]-
Molecular Weight
602.360
Molecular Weight
602.8 g/mol
Molecular Formula
C38H50O6
Molecular Formula
C38H50O6
Molecular Formula
C38H50O6
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.135
Quantitative Estimate Of Drug Likeness（Qed）
0.108