Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11544
- Core Entity Id
- 16000
- Source Entity Count
- 1
- Preferred Name
- Artocommunol cc
- Name En
- Pubchem Id
- 44258668
- Smiles Canonical
- CC(=CCCC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(OC5=C4C=CC(=C5)O)C(C)(C)O)O)C)C
- Molecular Formula
- C30H32O7
- Molecular Weight
- 504.5790
- Inchikey
- DNQGMSASTSNOOR-YJJLJQPASA-N
- Inchi
- InChI=1S/C30H32O7/c1-16(2)7-6-11-30(5)12-10-19-23(37-30)15-21(32)25-26(33)20-14-24(29(3,4)34)35-22-13-17(31)8-9-18(22)27(20)36-28(19)25/h7-10,12-13,15,24,31-32,34H,6,11,14H2,1-5H3/t24-,30?/m0/s1
- Isomeric Smiles
- CC(=CCCC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C[C@H](OC5=C4C=CC(=C5)O)C(C)(C)O)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.8563
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Artocommunol CC
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Artocommunol cc
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Artocommunol cc
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
artocommunol cc
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(16S)-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-7-(4-methylpent-3-enyl)-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(16S)-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-7-(4-methylpent-3-enyl)-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
502627-55-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
502627-55-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:179728
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:179728
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111527
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111527
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(16S)-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-7-(4-methylpent-3-enyl)-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one502627-55-6CHEBI:179728LMPK12111527
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016982
Npass
NPC237862
Tcmid
1812
Pub Chem
44258668
Tcmbank
TCMBANKIN049660
Etcm Ingredient
Artocommunol CC
Itcmdb Generated
ITX-INGREDIENT-BFEEB830A9FF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H32O7/c1-16(2)7-6-11-30(5)12-10-19-23(37-30)15-21(32)25-26(33)20-14-24(29(3,4)34)35-22-13-17(31)8-9-18(22)27(20)36-28(19)25/h7-10,12-13,15,24,31-32,34H,6,11,14H2,1-5H3/t24-,30?/m0/s1
Mol Wt
504.5790000000003
Smiles
CC(=CCCC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(OC5=C4C=CC(=C5)O)C(C)(C)O)O)C)C
Mol Log P
5.856300000000008
In Ch Ikey
DNQGMSASTSNOOR-YJJLJQPASA-N
Mol2 Path
/TCM_database/2007_3d_all/01812.mol2
Reference
4682
Num Hdonors
3
Drug Likeness
0.382
Num Hacceptors
7
Isomeric Smiles
CC(=CCCC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C[C@H](OC5=C4C=CC(=C5)O)C(C)(C)O)O)C)C
Canonical Smiles
CC(=CCCC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(OC5=C4C=CC(=C5)O)C(C)(C)O)O)C)C
Herb Alias Names
(16S)-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-7-(4-methylpent-3-enyl)-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one(16S)-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-7-(4-methylpent-3-enyl)-2,8,17-trioxapentacyclo(12.9.0.03,12.04,9.018,23)tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-oneCHEBI:179728LMPK12111527502627-55-6
Molecular Weight
452.180
Molecular Weight
504.6 g/mol
Molecular Formula
C26H28O7
Molecular Formula
C30H32O7
Molecular Formula
C30H32O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.907
Quantitative Estimate Of Drug Likeness（Qed）
0.615