Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12125
- Core Entity Id
- 16647
- Source Entity Count
- 1
- Preferred Name
- Belamcandal
- Name En
- Pubchem Id
- 101615675
- Smiles Canonical
- CC(=CCCC(=C)C=CC=C(COC(=O)C)C1CCC2(C1O)C(C(=C(C)C=O)CCC2(C)O)CCCO)C
- Molecular Formula
- C32H48O6
- Molecular Weight
- 528.7300
- Inchikey
- PCXCPWDHJKSSOL-XMQLYFRUSA-N
- Inchi
- InChI=1S/C32H48O6/c1-22(2)10-7-11-23(3)12-8-13-26(21-38-25(5)35)28-16-18-32(30(28)36)29(14-9-19-33)27(24(4)20-34)15-17-31(32,6)37/h8,10,12-13,20,28-30,33,36-37H,3,7,9,11,14-19,21H2,1-2,4-6H3/b12-8+,26-13+,27-24+/t28-,29+,30+,31-,32-/m0/s1
- Isomeric Smiles
- CC(=CCCC(=C)/C=C/C=C(\COC(=O)C)/[C@@H]1CC[C@@]2([C@@H]1O)[C@@H](/C(=C(\C)/C=O)/CC[C@]2(C)O)CCCO)C
- Cas Id
- 138501-57-2
- Ob Score
- 30.0718
- Mol Logp
- 5.5409
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Belamcandal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Belamcandal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Belamcandal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Belamcandal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
belamcandal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AC1O4QLC
Role
alias
Source
TCMBank
Preferred
No
Name
[(2E,4E)-2-[(3S,4S,5S,6R,7Z,10S)-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-3-yl]-10-methyl-6-methylideneundeca-2,4,9-trienyl] acetate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AC1O4QLC[(2E,4E)-2-[(3S,4S,5S,6R,7Z,10S)-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-3-yl]-10-methyl-6-methylideneundeca-2,4,9-trienyl] acetate
Cross References
Trusted external identifiers retained for this final record.
Cas
138501-57-2
Herb
HBIN017709
Npass
NPC189765
Tcmid
2215
Tcmsp
MOL003744
Sym Map
SMIT00540
Tcm Id
6405
Pub Chem
101615675
Tcmbank
TCMBANKIN034053
Etcm Ingredient
Belamcandal
Itcmdb Generated
ITX-INGREDIENT-A1A49CCB8307
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C32H48O6/c1-22(2)10-7-11-23(3)12-8-13-26(21-38-25(5)35)28-16-18-32(30(28)36)29(14-9-19-33)27(24(4)20-34)15-17-31(32,6)37/h8,10,12-13,20,28-30,33,36-37H,3,7,9,11,14-19,21H2,1-2,4-6H3/b12-8+,26-13+,27-24+/t28-,29+,30+,31-,32-/m0/s1
Mol Wt
528.7300000000004
Cas Id
138501-57-2
Smiles
CC(=CCCC(=C)C=CC=C(COC(=O)C)C1CCC2(C1O)C(C(=C(C)C=O)CCC2(C)O)CCCO)C
Mol Log P
5.540900000000007
Version
v1,v2
In Ch Ikey
PCXCPWDHJKSSOL-XMQLYFRUSA-N
Ob Score
30.0718398630.0718430.072
Suppress
0
Num Hdonors
3
Drug Likeness
0.101
Num Hacceptors
6
Isomeric Smiles
CC(=CCCC(=C)/C=C/C=C(\COC(=O)C)/[C@@H]1CC[C@@]2([C@@H]1O)[C@@H](/C(=C(\C)/C=O)/CC[C@]2(C)O)CCCO)C
Molecule Weight
528.8
Canonical Smiles
CC(=CCCC(=C)C=CC=C(COC(=O)C)C1CCC2(C1O)C(C(=C(C)C=O)CCC2(C)O)CCCO)C
Molecular Weight
528.350
Molecular Weight
528.72
Molecule Formula
C32H48O6
Molecular Formula
C32H48O6
Molecular Formula
C32H48O6
Molecular Formula
C32H48O6
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.926
Quantitative Estimate Of Drug Likeness（Qed）
0.101