Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24682
- Core Entity Id
- 30628
- Source Entity Count
- 1
- Preferred Name
- Lindenanolide f
- Name En
- Pubchem Id
- 11134726
- Smiles Canonical
- CC1=C2C(C3C(=C)C4CC4C3(CC2(OC1=O)C56CC7(C8CC8C(=C)C7C(C5=C(C(=O)O6)C)O)C)C)O
- Molecular Formula
- C30H34O6
- Molecular Weight
- 490.5960
- Inchikey
- JGQHCPBYZRSGTI-SWAXVVABSA-N
- Inchi
- InChI=1S/C30H34O6/c1-11-15-7-17(15)27(5)9-29(21(23(31)19(11)27)13(3)25(33)35-29)30-10-28(6)18-8-16(18)12(2)20(28)24(32)22(30)14(4)26(34)36-30/h15-20,23-24,31-32H,1-2,7-10H2,3-6H3/t15-,16-,17-,18-,19?,20?,23-,24-,27+,28+,29-,30?/m1/s1
- Isomeric Smiles
- CC1=C2[C@@H](C3C(=C)[C@H]4C[C@H]4[C@@]3(C[C@]2(OC1=O)C56C[C@]7([C@@H]8C[C@@H]8C(=C)C7[C@H](C5=C(C(=O)O6)C)O)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3966
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lindenanolide F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lindenanolide f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lindenanolide f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lindenanolide f
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7a,7a'(2H,2'H)-Bicycloprop[2,3]indeno[5,6-b]furan]-2,2'-dione, 4,4',4a,4a',5,5',5a,5a',6,6',6a,6a',6b,6b',7,7'-hexadecahydro-4,4'-dihydroxy-3,3',6b,6b'-tetramethyl-5,5'-dimethylene-, (4R,4'R,5aS,5a'S,6aR,6a'R,6bS,6b'S,7aR,7a'S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7a,7a'(2H,2'H)-Bicycloprop[2,3]indeno[5,6-b]furan]-2,2'-dione, 4,4',4a,4a',5,5',5a,5a',6,6',6a,6a',6b,6b',7,7'-hexadecahydro-4,4'-dihydroxy-3,3',6b,6b'-tetramethyl-5,5'-dimethylene-, (4R,4'R,5aS,5a'S,6aR,6a'R,6bS,6b'S,7aR,7a'S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
hydroxy-(hydroxy-dimethyl-methylene-oxo-[?]yl)-dimethyl-methylene-[?]one
Role
alias
Source
HERB_v2
Preferred
No
Name
hydroxy-(hydroxy-dimethyl-methylene-oxo-[?]yl)-dimethyl-methylene-[?]one
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7a,7a'(2H,2'H)-Bicycloprop[2,3]indeno[5,6-b]furan]-2,2'-dione, 4,4',4a,4a',5,5',5a,5a',6,6',6a,6a',6b,6b',7,7'-hexadecahydro-4,4'-dihydroxy-3,3',6b,6b'-tetramethyl-5,5'-dimethylene-, (4R,4'R,5aS,5a'S,6aR,6a'R,6bS,6b'S,7aR,7a'S)-hydroxy-(hydroxy-dimethyl-methylene-oxo-[?]yl)-dimethyl-methylene-[?]one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033297
Npass
NPC264564
Tcmid
12857
Pub Chem
11134726497199
Tcmbank
TCMBANKIN046473
Etcm Ingredient
Lindenanolide F
Itcmdb Generated
ITX-INGREDIENT-11845F80F0B7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H34O6/c1-11-15-7-17(15)27(5)9-29(21(23(31)19(11)27)13(3)25(33)35-29)30-10-28(6)18-8-16(18)12(2)20(28)24(32)22(30)14(4)26(34)36-30/h15-20,23-24,31-32H,1-2,7-10H2,3-6H3/t15-,16-,17-,18-,19?,20?,23-,24-,27+,28+,29-,30?/m1/s1
Mol Wt
490.5960000000003
Smiles
CC1=C2C(C3C(=C)C4CC4C3(CC2(OC1=O)C56CC7(C8CC8C(=C)C7C(C5=C(C(=O)O6)C)O)C)C)O
Mol Log P
3.396600000000003
In Ch Ikey
JGQHCPBYZRSGTI-SWAXVVABSA-N
Mol2 Path
/TCM_database/2007_3d_all/12863.mol2
Reference
4224
Num Hdonors
2
Drug Likeness
0.432
Num Hacceptors
6
Isomeric Smiles
CC1=C2[C@@H](C3C(=C)[C@H]4C[C@H]4[C@@]3(C[C@]2(OC1=O)C56C[C@]7([C@@H]8C[C@@H]8C(=C)C7[C@H](C5=C(C(=O)O6)C)O)C)C)O
Canonical Smiles
CC1=C2C(C3C(=C)C4CC4C3(CC2(OC1=O)C56CC7(C8CC8C(=C)C7C(C5=C(C(=O)O6)C)O)C)C)O
Herb Alias Names
hydroxy-(hydroxy-dimethyl-methylene-oxo-[?]yl)-dimethyl-methylene-[?]one7a,7a'(2H,2'H)-Bicycloprop[2,3]indeno[5,6-b]furan]-2,2'-dione, 4,4',4a,4a',5,5',5a,5a',6,6',6a,6a',6b,6b',7,7'-hexadecahydro-4,4'-dihydroxy-3,3',6b,6b'-tetramethyl-5,5'-dimethylene-, (4R,4'R,5aS,5a'S,6aR,6a'R,6bS,6b'S,7aR,7a'S)-
Molecular Weight
490.240
Molecular Weight
490.6 g/mol
Molecular Formula
C30H34O6
Molecular Formula
C30H34O6
Molecular Formula
C30H34O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.892
Quantitative Estimate Of Drug Likeness（Qed）
0.517