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
- 36738
- Core Entity Id
- 44031
- Source Entity Count
- 1
- Preferred Name
- Withacoagulin
- Name En
- Pubchem Id
- 12115994
- Smiles Canonical
- CC1=C(C(=O)OC(C1)C(C)(C2CC=C3C2(CCC4C3CC=C5C4(C(=O)C=CC5)C)C)O)CO
- Molecular Formula
- C28H36O5
- Molecular Weight
- 452.5910
- Inchikey
- ZKTNOURYQAESEW-ZOKBQHMGSA-N
- Inchi
- InChI=1S/C28H36O5/c1-16-14-24(33-25(31)19(16)15-29)28(4,32)22-11-10-20-18-9-8-17-6-5-7-23(30)27(17,3)21(18)12-13-26(20,22)2/h5,7-8,10,18,21-22,24,29,32H,6,9,11-15H2,1-4H3/t18-,21-,22-,24+,26-,27-,28+/m0/s1
- Isomeric Smiles
- CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC=C3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)O)CO
- Cas Id
- Ob Score
- Mol Logp
- 4.2059
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Withacoagulin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Withacoagulin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
withacoagulin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6R)-6-((1R)-1-((1S,3bR,9aR,9bS,11aR)-9a,11a-Dimethyl-9-oxo-1H,2H,3bh,4H,6H,9H,9ah,9bh,10H,11H,11ah-cyclopenta(a)phenanthren-1-yl)-1-hydroxyethyl)-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-6-((1R)-1-((1S,3bR,9aR,9bS,11aR)-9a,11a-Dimethyl-9-oxo-1H,2H,3bh,4H,6H,9H,9ah,9bh,10H,11H,11ah-cyclopenta(a)phenanthren-1-yl)-1-hydroxyethyl)-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3DG8L7689J
Role
alias
Source
HERB_v2
Preferred
No
Name
3DG8L7689J
Role
alias
Source
itcmdb_public
Preferred
No
Name
601479-14-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
601479-14-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2333676
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2333676
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergosta-2,5,14,24-tetraen-26-oic acid, 20,22,27-trihydroxy-1-oxo-, delta-lactone, (22R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ergosta-2,5,14,24-tetraen-26-oic acid, 20,22,27-trihydroxy-1-oxo-, delta-lactone, (22R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3DG8L7689J
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3DG8L7689J
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6R)-6-((1R)-1-((1S,3bR,9aR,9bS,11aR)-9a,11a-Dimethyl-9-oxo-1H,2H,3bh,4H,6H,9H,9ah,9bh,10H,11H,11ah-cyclopenta(a)phenanthren-1-yl)-1-hydroxyethyl)-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one3DG8L7689J601479-14-5CHEMBL2333676Ergosta-2,5,14,24-tetraen-26-oic acid, 20,22,27-trihydroxy-1-oxo-, delta-lactone, (22R)-UNII-3DG8L7689J
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048298
Npass
NPC29133
Tcmid
22683
Pub Chem
12115994
Tcmbank
TCMBANKIN041118
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H36O5/c1-16-14-24(33-25(31)19(16)15-29)28(4,32)22-11-10-20-18-9-8-17-6-5-7-23(30)27(17,3)21(18)12-13-26(20,22)2/h5,7-8,10,18,21-22,24,29,32H,6,9,11-15H2,1-4H3/t18-,21-,22-,24+,26-,27-,28+/m0/s1
Mol Wt
452.5910000000002
Smiles
CC1=C(C(=O)OC(C1)C(C)(C2CC=C3C2(CCC4C3CC=C5C4(C(=O)C=CC5)C)C)O)CO
Mol Log P
4.205900000000005
In Ch Ikey
ZKTNOURYQAESEW-ZOKBQHMGSA-N
Mol2 Path
/TCM_database/2007_3d_all/22699.mol2
Reference
3378
Num Hdonors
2
Drug Likeness
0.495
Num Hacceptors
5
Isomeric Smiles
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC=C3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)O)CO
Canonical Smiles
CC1=C(C(=O)OC(C1)C(C)(C2CC=C3C2(CCC4C3CC=C5C4(C(=O)C=CC5)C)C)O)CO
Herb Alias Names
3DG8L7689JUNII-3DG8L7689J601479-14-5(6R)-6-((1R)-1-((1S,3bR,9aR,9bS,11aR)-9a,11a-Dimethyl-9-oxo-1H,2H,3bh,4H,6H,9H,9ah,9bh,10H,11H,11ah-cyclopenta(a)phenanthren-1-yl)-1-hydroxyethyl)-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-oneErgosta-2,5,14,24-tetraen-26-oic acid, 20,22,27-trihydroxy-1-oxo-, delta-lactone, (22R)-CHEMBL2333676ERGOSTA-2,5,14,24-TETRAEN-26-OIC ACID, 20,22,27-TRIHYDROXY-1-OXO-, .DELTA.-LACTONE, (22R)-
Molecular Weight
452.6 g/mol
Molecular Formula
C28H36O5
Molecular Formula
C28H36O5
Num Rotatable Bonds
3