Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 2Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16325
- Core Entity Id
- 21316
- Source Entity Count
- 1
- Preferred Name
- Melianol
- Name En
- Pubchem Id
- 101289709
- Smiles Canonical
- CC1(C(CCC2(C1CC=C3C2CCC4(C3(CCC4C5CC(OC5O)C6C(O6)(C)C)C)C)C)O)C
- Molecular Formula
- C30H48O4
- Molecular Weight
- 472.7100
- Inchikey
- DABHSVCBZNIZDT-JJDPDEBESA-N
- Inchi
- InChI=1S/C30H48O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,17-19,21-25,31-32H,9-16H2,1-7H3/t17-,18-,19-,21+,22-,23-,24-,25+,28+,29-,30+/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@H]3C(=CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)[C@]1(CC[C@@H]2C5C[C@@H](O[C@H]5O)C6C(O6)(C)C)C
- Cas Id
- Ob Score
- 35.8070
- Mol Logp
- 5.8534
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3910
- Polar Surface Area
- 62.0000
- Molecular Volume
- 362.0000
- Alogp
- 5.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deacetylturraeanthin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Deacetylturraeanthin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deacetylturraeanthin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Melianol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Melianol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Melianol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Melianol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
melianol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
日本苦楝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN KU LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Chinaberry-tree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,5R)-5-(3,3-dimethyloxiran-2-yl)-3-((3S,9R,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)oxolan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,5R)-5-(3,3-dimethyloxiran-2-yl)-3-[(3S,9R,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
13a,14b,17bH-Lanost-7-ene-3b,21-diol, 21,23:24,25-diepoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
13a,14b,17bH-Lanost-7-ene-3b,21-diol, 21,23:24,25-diepoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
16838-01-0
Role
alias
Source
HERB_v2
Preferred
No
Name
16838-01-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deacetylturreanthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Deacetylturreanthin
Role
alias
Source
HERB_v2
Preferred
No
Name
Melianol (tetracyclic triterpene)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Melianol (tetracyclic triterpene)
Role
alias
Source
HERB_v2
Preferred
No
Name
苦楝皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU LIAN PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinaberry-tree Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Deacetylturraeanthin日本苦楝RI BEN KU LIANJapanese Chinaberry-tree(2R,5R)-5-(3,3-dimethyloxiran-2-yl)-3-((3S,9R,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)oxolan-2-ol(2R,5R)-5-(3,3-dimethyloxiran-2-yl)-3-[(3S,9R,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-ol13a,14b,17bH-Lanost-7-ene-3b,21-diol, 21,23:24,25-diepoxy-16838-01-0DeacetylturreanthinMelianol (tetracyclic triterpene)苦楝皮KU LIAN PIChinaberry-tree Bark
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022866HBIN034671
Npass
NPC224353NPC296350
Tcmid
13661260254790
Tcmsp
MOL010660
Sym Map
SMIT11670
Tcm Id
2778
Pub Chem
101289709154730897177786
Tcmbank
TCMBANKIN018618TCMBANKIN044172TCMBANKIN053553
Etcm Ingredient
Melianol
Itcmdb Generated
ITX-INGREDIENT-A5764F81A4E9ITX-INGREDIENT-E293541EC60CITX-INGREDIENT-B22A81E9858E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
5
In Ch I
InChI=1S/C30H48O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,17-19,21-25,31-32H,9-16H2,1-7H3/t17-,18-,19-,21+,22-,23-,24-,25+,28+,29-,30+/m0/s1InChI=1S/C30H48O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,17-19,21-25,31-32H,9-16H2,1-7H3/t17?,18-,19+,21-,22?,23+,24?,25-,28-,29+,30-/m1/s1
Mol Wt
472.7100000000003
Smiles
CC1(C(CCC2(C1CC=C3C2CCC4(C3(CCC4C5CC(OC5O)C6C(O6)(C)C)C)C)C)O)C
37 Flag
37
C Count
30
Mol Log P
5.853400000000007
N Count
0
O Count
4
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
DABHSVCBZNIZDT-JJDPDEBESA-NDABHSVCBZNIZDT-WFJMIKGLSA-N
Ob Score
35.80735.8071735.80717015
Suppress
0
Tcm Name
日本苦楝
Tcm Name2
RI BEN KU LIAN
Mol2 Path
/TCM_database/18.驱虫药(9-9)/苦楝皮/Melia azedarach L/3D/melianol.mol2/TCM_database/2007_3d_all/04791.mol2
Reference
6, 660
Num Hdonors
2
Tcm Name En
Japanese Chinaberry-tree
Num H Donors
2
Drug Likeness
0.391
Num Hacceptors
4
Isomeric Smiles
C[C@@]12CC[C@H]3C(=CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)[C@]1(CC[C@@H]2C5C[C@@H](O[C@H]5O)C6C(O6)(C)C)CC[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)[C@]1(CC[C@H]2[C@@H]5C[C@@H](O[C@H]5O)[C@H]6C(O6)(C)C)C
Molecule Weight
472.78
Num H Acceptors
4
Canonical Smiles
CC1(C(CCC2(C1CC=C3C2CCC4(C3(CCC4C5CC(OC5O)C6C(O6)(C)C)C)C)C)O)C
Molecular Weight
472.360
Molecular Volume
362
Molecular Weight
472.7 g/mol
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Num Rotatable Bonds
2
Num Rotatable Bonds
2
Molecular Polar Surface Area
62
Fda Maximum Daily Dose (Fdamdd)
0.745
Quantitative Estimate Of Drug Likeness（Qed）
0.391