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
- 8127
- Core Entity Id
- 12206
- Source Entity Count
- 1
- Preferred Name
- 7,8-dehydrocerberin
- Name En
- Pubchem Id
- 10053853
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4=CCC3C2)O)C6=CC(=O)OC6)C)C)OC(=O)C)OC)O
- Molecular Formula
- C32H46O9
- Molecular Weight
- 574.7110
- Inchikey
- MJWBKZJOFFGTCD-ZSCKLWMASA-N
- Inchi
- InChI=1S/C32H46O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h7,14,17,20-23,26-29,35-36H,6,8-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,26-,27+,28-,29-,30-,31+,32-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5(C4=CC[C@@H]3C2)O)C6=CC(=O)OC6)C)C)OC(=O)C)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 3.6011
- Num H Donors
- 2
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7,8-dehydrocerberin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7,8-dehydrocerberin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7,8-dehydrocerberin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3beta,5beta)-3-[(2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxycarda-7,20(22)-dienolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,5beta)-3-[(2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxycarda-7,20(22)-dienolide
Role
alias
Source
HERB_v2
Preferred
No
Name
3b-O-(2'-O-Acetyl-a-L-thevetosyl)-14b-hydroxy-7-en-5b-card-20(22)-enolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
3b-O-(2'-O-Acetyl-a-L-thevetosyl)-14b-hydroxy-7-en-5b-card-20(22)-enolide
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta-O-(2'-O-acetyl-alpha-L-thevetosyl)-14beta-hydroxy-7-en-5beta-card-20(22)-enolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-O-(2'-O-acetyl-alpha-L-thevetosyl)-14beta-hydroxy-7-en-5beta-card-20(22)-enolide
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65734
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65734
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134217
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134217
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4R,5S,6S)-5-hydroxy-2-[[(3S,5R,9R,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4R,5S,6S)-5-hydroxy-2-[[(3S,5R,9R,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3beta,5beta)-3-[(2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxycarda-7,20(22)-dienolide3b-O-(2'-O-Acetyl-a-L-thevetosyl)-14b-hydroxy-7-en-5b-card-20(22)-enolide3beta-O-(2'-O-acetyl-alpha-L-thevetosyl)-14beta-hydroxy-7-en-5beta-card-20(22)-enolideCHEBI:65734Q27134217[(2R,3S,4R,5S,6S)-5-hydroxy-2-[[(3S,5R,9R,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012957HBIN008278
Npass
NPC33751
Tcmid
526
Tcm Id
19436
Pub Chem
10053853
Tcmbank
TCMBANKIN030488TCMBANKIN060257
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H46O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h7,14,17,20-23,26-29,35-36H,6,8-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,26-,27+,28-,29-,30-,31+,32-/m0/s1
Mol Wt
574.7110000000005
Smiles
CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4=CCC3C2)O)C6=CC(=O)OC6)C)C)OC(=O)C)OC)O
Mol Log P
3.601100000000003
In Ch Ikey
MJWBKZJOFFGTCD-ZSCKLWMASA-N
Num Hdonors
2
Drug Likeness
0.375
Num Hacceptors
9
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5(C4=CC[C@@H]3C2)O)C6=CC(=O)OC6)C)C)OC(=O)C)OC)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4=CCC3C2)O)C6=CC(=O)OC6)C)C)OC(=O)C)OC)O
Herb Alias Names
CHEBI:657343beta-O-(2'-O-acetyl-alpha-L-thevetosyl)-14beta-hydroxy-7-en-5beta-card-20(22)-enolide(3beta,5beta)-3-[(2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxycarda-7,20(22)-dienolide[(2R,3S,4R,5S,6S)-5-hydroxy-2-[[(3S,5R,9R,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate((2R,3S,4R,5S,6S)-5-hydroxy-2-(((3S,5R,9R,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-yl)oxy)-4-methoxy-6-methyloxan-3-yl) acetate(3beta,5beta)-3-((2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxycarda-7,20(22)-dienolideQ271342173b-O-(2'-O-Acetyl-a-L-thevetosyl)-14b-hydroxy-7-en-5b-card-20(22)-enolide
Molecular Weight
574.7 g/mol
Molecular Formula
C32H46O9
Molecular Formula
C32H46O9
Num Rotatable Bonds
5