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
- 37130
- Core Entity Id
- 44475
- Source Entity Count
- 1
- Preferred Name
- Zamanicacid
- Name En
- Pubchem Id
- 15895318
- Smiles Canonical
- CC1C(CCC2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O)COC(=O)C=CC6=CC=C(C=C6)O
- Molecular Formula
- C39H54O6
- Molecular Weight
- 618.8550
- Inchikey
- KZEFHUMSFIGJBU-BFDBMYDBSA-N
- Inchi
- InChI=1S/C39H54O6/c1-24-26(23-45-32(42)14-9-25-7-10-27(40)11-8-25)15-20-39(34(43)44)22-21-37(5)28(33(24)39)12-13-30-36(4)18-17-31(41)35(2,3)29(36)16-19-38(30,37)6/h7-12,14,24,26,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44)/b14-9+/t24-,26-,29-,30+,31-,33-,36-,37+,38+,39-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H](CC[C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O)COC(=O)/C=C/C6=CC=C(C=C6)O
- Cas Id
- Ob Score
- Mol Logp
- 8.0318
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Zamanicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zamanicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
zamanicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
260393-05-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
260393-05-3
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxyurs-30-p-E-hydroxycinnamoyl-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxyurs-30-p-E-hydroxycinnamoyl-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762524
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762524
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0016334
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0016334
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9669
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9669
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1054
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1054
Role
alias
Source
HERB_v2
Preferred
No
Name
Zamanic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zamanic acid
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid260393-05-33-Hydroxyurs-30-p-E-hydroxycinnamoyl-12-en-28-oic acidAKOS040762524CS-0016334FS-9669HY-N1054Zamanic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048822
Tcmid
22948
Pub Chem
15895318
Tcmbank
TCMBANKIN011903
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H54O6/c1-24-26(23-45-32(42)14-9-25-7-10-27(40)11-8-25)15-20-39(34(43)44)22-21-37(5)28(33(24)39)12-13-30-36(4)18-17-31(41)35(2,3)29(36)16-19-38(30,37)6/h7-12,14,24,26,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44)/b14-9+/t24-,26-,29-,30+,31-,33-,36-,37+,38+,39-/m0/s1
Mol Wt
618.8550000000004
Smiles
CC1C(CCC2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O)COC(=O)C=CC6=CC=C(C=C6)O
Mol Log P
8.03180000000001
In Ch Ikey
KZEFHUMSFIGJBU-BFDBMYDBSA-N
Num Hdonors
3
Drug Likeness
0.175
Num Hacceptors
5
Isomeric Smiles
C[C@H]1[C@@H](CC[C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O)COC(=O)/C=C/C6=CC=C(C=C6)O
Canonical Smiles
CC1C(CCC2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O)COC(=O)C=CC6=CC=C(C=C6)O
Herb Alias Names
Zamanic acid260393-05-3(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acidHY-N1054AKOS040762524FS-9669CS-00163343-Hydroxyurs-30-p-E-hydroxycinnamoyl-12-en-28-oic acid
Molecular Weight
618.8 g/mol
Molecular Formula
C39H54O6
Molecular Formula
C39H54O6
Num Rotatable Bonds
5