Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4338
- Core Entity Id
- 8009
- Source Entity Count
- 1
- Preferred Name
- 3-epikarounidiol
- Name En
- Pubchem Id
- 10455948
- Smiles Canonical
- C1([H])([H])[C@](C([H])([H])[H])(C(=C([H])C([H])([H])[C@]([C@]([H])(C([H])([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H])(C([H])([H])[H])[ C@]34C([H])([H])[H])C4=C([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H]
- Molecular Formula
- C30H48O2
- Molecular Weight
- 440.7120
- Inchikey
- UIXJVDGAGQPTFR-QWNCWLTKSA-N
- Inchi
- InChI=1S/C30H48O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h8,10,22-24,31-32H,9,11-19H2,1-7H3/t22-,23+,24-,26+,27+,28+,29+,30-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@](C[C@H]1[C@@]3(CC=C4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)[C@]3(CC2)C)C)(C)CO
- Cas Id
- Ob Score
- Mol Logp
- 7.0614
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4580
- Polar Surface Area
- 40.0000
- Molecular Volume
- 347.0000
- Alogp
- 6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-epikarounidiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-epikarounidiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-epikarounidiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-epikarounidiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
葫芦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Calabash
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
葫芦Calabash4.利水渗湿药(27-27)dampness-resolving medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008482
Npass
NPC279936
Tcm Id
8138
Pub Chem
10455948
Tcmbank
TCMBANKIN039910
Etcm Ingredient
3-epikarounidiol
Itcmdb Generated
ITX-INGREDIENT-42D28E0AB325
Attributes
Merged source attributes and domain-specific metadata.
Alog P
6
In Ch I
InChI=1S/C30H48O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h8,10,22-24,31-32H,9,11-19H2,1-7H3/t22-,23+,24-,26+,27+,28+,29+,30-/m0/s1
Mol Wt
440.7120000000003
Smiles
C1([H])([H])[C@](C([H])([H])[H])(C(=C([H])C([H])([H])[C@]([C@]([H])(C([H])([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C3([H])[H])(C([H])([H])[H])[
C@]34C([H])([H])[H])C4=C([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H]
37 Flag
37
C Count
30
Mol Log P
7.06140000000001
N Count
0
O Count
2
P Count
0
S Count
0
In Ch Ikey
UIXJVDGAGQPTFR-QWNCWLTKSA-N
Tcm Name
葫芦
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/葫芦/structure/3-epikarounidiol.mol2
Num Hdonors
2
Tcm Name En
Calabash
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)
Num H Donors
2
Drug Likeness
0.458
Num Hacceptors
2
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and swelling-dispersing medicinal
Isomeric Smiles
C[C@]12CC[C@@](C[C@H]1[C@@]3(CC=C4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)[C@]3(CC2)C)C)(C)CO
Num H Acceptors
2
Canonical Smiles
CC1(C(CCC2(C1CC=C3C2=CCC4(C3(CCC5(C4CC(CC5)(C)CO)C)C)C)C)O)C
Molecular Weight
440.370
Molecular Volume
347
Molecular Weight
441
Molecular Formula
C30H48O2
Molecular Formula
C30H48O2
Molecular Formula
C30H48O2
Num Rotatable Bonds
1
Num Rotatable Bonds
1
Molecular Polar Surface Area
40
Fda Maximum Daily Dose (Fdamdd)
0.952
Quantitative Estimate Of Drug Likeness（Qed）
0.458