Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Reference: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10947
- Core Entity Id
- 15331
- Source Entity Count
- 1
- Preferred Name
- Antcin k
- Name En
- Pubchem Id
- 53321283
- Smiles Canonical
- CC(CCC(=C)C(C)C(=O)O)C1CCC2C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)O)O)C)O)C
- Molecular Formula
- C29H44O6
- Molecular Weight
- 488.6650
- Inchikey
- RWTLLOHEXIZDCG-DOZCWRSDSA-N
- Inchi
- InChI=1S/C29H44O6/c1-15(17(3)26(33)34)7-8-16(2)18-9-10-19-24-20(30)13-22-27(4,12-11-23(32)29(22,6)35)25(24)21(31)14-28(18,19)5/h16-20,22-23,30,32,35H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18-,19+,20+,22-,23-,27+,28-,29-/m1/s1
- Isomeric Smiles
- C[C@H](CCC(=C)C(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@H]([C@]4(C)O)O)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.2743
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Antcin k
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Antcin k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
antcin k
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6R)-2-methyl-3-methylidene-6-((3R,4R,5R,7S,10S,13R,14R,17R)-3,4,7-trihydroxy-4,10,13-trimethyl-11-oxo-2,3,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)heptanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-2-methyl-3-methylidene-6-[(3R,4R,5R,7S,10S,13R,14R,17R)-3,4,7-trihydroxy-4,10,13-trimethyl-11-oxo-2,3,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70313
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70313
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1644794
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1644794
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27138655
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27138655
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17368937
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17368937
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6R)-2-methyl-3-methylidene-6-((3R,4R,5R,7S,10S,13R,14R,17R)-3,4,7-trihydroxy-4,10,13-trimethyl-11-oxo-2,3,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)heptanoic acid(6R)-2-methyl-3-methylidene-6-[(3R,4R,5R,7S,10S,13R,14R,17R)-3,4,7-trihydroxy-4,10,13-trimethyl-11-oxo-2,3,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acidCHEBI:70313CHEMBL1644794Q27138655SCHEMBL17368937
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016266
Npass
NPC323834
Tcmid
1351
Pub Chem
53321283
Tcmbank
TCMBANKIN039231
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H44O6/c1-15(17(3)26(33)34)7-8-16(2)18-9-10-19-24-20(30)13-22-27(4,12-11-23(32)29(22,6)35)25(24)21(31)14-28(18,19)5/h16-20,22-23,30,32,35H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18-,19+,20+,22-,23-,27+,28-,29-/m1/s1
Mol Wt
488.6650000000003
Smiles
CC(CCC(=C)C(C)C(=O)O)C1CCC2C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)O)O)C)O)C
Mol Log P
4.274300000000005
In Ch Ikey
RWTLLOHEXIZDCG-DOZCWRSDSA-N
Mol2 Path
/TCM_database/2007_3d_all/01351.mol2
Reference
4960
Num Hdonors
4
Drug Likeness
0.415
Num Hacceptors
5
Isomeric Smiles
C[C@H](CCC(=C)C(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@H]([C@]4(C)O)O)C)O)C
Canonical Smiles
CC(CCC(=C)C(C)C(=O)O)C1CCC2C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)O)O)C)O)C
Herb Alias Names
CHEBI:70313(6R)-2-methyl-3-methylidene-6-((3R,4R,5R,7S,10S,13R,14R,17R)-3,4,7-trihydroxy-4,10,13-trimethyl-11-oxo-2,3,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)heptanoic acid(6R)-2-methyl-3-methylidene-6-[(3R,4R,5R,7S,10S,13R,14R,17R)-3,4,7-trihydroxy-4,10,13-trimethyl-11-oxo-2,3,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acidCHEMBL1644794SCHEMBL17368937Q27138655
Molecular Weight
488.7 g/mol
Molecular Formula
C29H44O6
Molecular Formula
C29H44O6
Num Rotatable Bonds
6