Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 14Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23099
- Core Entity Id
- 28863
- Source Entity Count
- 1
- Preferred Name
- Isoxanthochymol
- Name En
- Pubchem Id
- 10461245
- Smiles Canonical
- CC(=CCC1CC23CC(C(OC2=C(C(=O)C(C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)(C)C)CC=C(C)C)C
- Molecular Formula
- C38H50O6
- Molecular Weight
- 602.8120
- Inchikey
- KXTNVBQRLRYVCO-MWVHARJDSA-N
- Inchi
- InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27+,37+,38+/m0/s1
- Isomeric Smiles
- CC(=CC[C@H]1C[C@@]23C[C@H](C(OC2=C(C(=O)[C@](C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)(C)C)CC=C(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.5893
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoxanthochymol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoxanthochymol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoxanthochymol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isoxanthochymol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL1098255
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1098255
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-741194
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC741194
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14867261
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14867261
Role
alias
Source
itcmdb_public
Preferred
No
Name
iso-xanthochymol
Role
alias
Source
TCMBank
Preferred
No
Name
Cambogin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cambogin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,3S,9R,11R)-7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4aS,6R,8R)-2,2,7,7-Tetramethyl-3,6,8-tris(3-methyl-2-butenyl)-10-(3,4-dihydroxybenzoyl)-3,4,6,7-tetrahydro-5H-4a,8-methano-2H-cycloocta[b]pyran-9,11(8H)-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
71117-97-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50377962
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL458934
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801318189
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isogarcinol
Role
alias
Source
HERB_v2
Preferred
No
Name
KXTNVBQRLRYVCO-LPSZMIQCSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14865599
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL1098255NSC-741194NSC741194SCHEMBL14867261iso-xanthochymolCambogin(1S,3S,9R,11R)-7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione(3S,4aS,6R,8R)-2,2,7,7-Tetramethyl-3,6,8-tris(3-methyl-2-butenyl)-10-(3,4-dihydroxybenzoyl)-3,4,6,7-tetrahydro-5H-4a,8-methano-2H-cycloocta[b]pyran-9,11(8H)-dione71117-97-0BDBM50377962CHEMBL458934DTXSID801318189IsogarcinolKXTNVBQRLRYVCO-LPSZMIQCSA-NSCHEMBL14865599
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031360HBIN019458
Npass
NPC110855NPC8493
Tcmid
11779243123029
Tcm Id
3314
Pub Chem
104612452112541311135781
Tcmbank
TCMBANKIN044541TCMBANKIN036808
Etcm Ingredient
Isoxanthochymol
Itcmdb Generated
ITX-INGREDIENT-C906FBAC5045
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27+,37+,38+/m0/s1
Mol Wt
602.8120000000001
Smiles
CC(=CCC1CC23CC(C(OC2=C(C(=O)C(C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)(C)C)CC=C(C)C)C
Mol Log P
8.589300000000007
In Ch Ikey
KXTNVBQRLRYVCO-MWVHARJDSA-N
Mol2 Path
/TCM_database/2007_3d_all/11782.mol2
Reference
660
Num Hdonors
2
Drug Likeness
0.102
Num Hacceptors
6
Isomeric Smiles
CC(=CC[C@H]1C[C@@]23C[C@H](C(OC2=C(C(=O)[C@](C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)(C)C)CC=C(C)C)C
Canonical Smiles
CC(=CCC1CC23CC(C(OC2=C(C(=O)C(C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)(C)C)CC=C(C)C)C
Herb Alias Names
CHEMBL1098255SCHEMBL14867261NSC741194NSC-741194
Molecular Weight
602.360
Molecular Weight
602.8 g/mol
Molecular Formula
C38H50O6
Molecular Formula
C38H50O6
Molecular Formula
C38H50O6
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.870
Quantitative Estimate Of Drug Likeness（Qed）
0.102