Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Reference: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20282
- Core Entity Id
- 25724
- Source Entity Count
- 1
- Preferred Name
- Glaucarubinone
- Name En
- Pubchem Id
- 441796
- Smiles Canonical
- CCC(C)(C(=O)OC1C2C(C(C3(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1=O)O)O)C)O
- Molecular Formula
- C25H34O10
- Molecular Weight
- 494.5370
- Inchikey
- WRBGCYVAJRRQKP-STDAJNJZSA-N
- Inchi
- InChI=1S/C25H34O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-12,14-18,20,27-28,31-32H,6,8-9H2,1-5H3/t11-,12+,14-,15-,16-,17-,18-,20-,22+,23-,24+,25+/m1/s1
- Isomeric Smiles
- CC[C@@](C)(C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- -0.1511
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glaucarubinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glaucarubinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glaucarubinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Glaucarubinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
GAO CHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
High AiIanthus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Glaucarubinone
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Glaucarubinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(1R,2R,3R,3aS,3a1S,4R,6aR,7aS,11S,11aS,11bR)-1,2,11-Trihydroxy-3,8,11a-trimethyl-5,10-dioxo-2,3,3a,4,5,6a,7,7a,10,11,11a,11b-dodecahydro-1H-1,3a1-(epoxymethano)dibenzo[de,g]chromen-4-yl 2-hydroxy-2-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(1R,2R,3R,3aS,3a1S,4R,6aR,7aS,11S,11aS,11bR)-1,2,11-Trihydroxy-3,8,11a-trimethyl-5,10-dioxo-2,3,3a,4,5,6a,7,7a,10,11,11a,11b-dodecahydro-1H-1,3a1-(epoxymethano)dibenzo[de,g]chromen-4-yl 2-hydroxy-2-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
1259-86-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
1259-86-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9BOD
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9BOD
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5371
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5371
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002703011
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002703011
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 277286
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 277286
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC132791
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC132791
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
GAO CHUHigh AiIanthus*(+)-Glaucarubinone(S)-(1R,2R,3R,3aS,3a1S,4R,6aR,7aS,11S,11aS,11bR)-1,2,11-Trihydroxy-3,8,11a-trimethyl-5,10-dioxo-2,3,3a,4,5,6a,7,7a,10,11,11a,11b-dodecahydro-1H-1,3a1-(epoxymethano)dibenzo[de,g]chromen-4-yl 2-hydroxy-2-methylbutanoate1259-86-5AC1L9BODCHEBI:5371MLS002703011NSC 277286NSC132791[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-methylbutanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027870
Tcmid
8508
Tcm Id
3996
Pub Chem
441796
Tcmbank
TCMBANKIN019881
Etcm Ingredient
Glaucarubinone
Itcmdb Generated
ITX-INGREDIENT-4DEFDA7FE153ITX-INGREDIENT-DB83806CEDB9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H34O10/c1-6-22(4,31)21(30)35-16-15-11(3)17(27)25(32)20-23(5)12(10(2)7-13(26)18(23)28)8-14(34-19(16)29)24(15,20)9-33-25/h7,11-12,14-18,20,27-28,31-32H,6,8-9H2,1-5H3/t11-,12+,14-,15-,16-,17-,18-,20-,22+,23-,24+,25+/m1/s1
Mol Wt
494.5370000000002
Mol Log P
-0.1510999999999985
In Ch Ikey
WRBGCYVAJRRQKP-STDAJNJZSA-N
Tcm Name2
GAO CHU
Reference
661
Num Hdonors
4
Tcm Name En
High AiIanthus*
Drug Likeness
0.389
Num Hacceptors
10
Isomeric Smiles
CC[C@@](C)(C(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C)O
Canonical Smiles
CCC(C)(C(=O)OC1C2C(C(C3(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1=O)O)O)C)O
Herb Alias Names
1259-86-5MLS002703011CHEBI:5371(+)-GlaucarubinoneNSC 277286[(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (2S)-2-hydroxy-2-methylbutanoateNSC132791(S)-(1R,2R,3R,3aS,3a1S,4R,6aR,7aS,11S,11aS,11bR)-1,2,11-Trihydroxy-3,8,11a-trimethyl-5,10-dioxo-2,3,3a,4,5,6a,7,7a,10,11,11a,11b-dodecahydro-1H-1,3a1-(epoxymethano)dibenzo[de,g]chromen-4-yl 2-hydroxy-2-methylbutanoateAC1L9BOD
Molecular Weight
494.220
Molecular Formula
C25H34O10
Molecular Formula
C25H34O10
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.236
Quantitative Estimate Of Drug Likeness（Qed）
0.364